3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-(cyclohexylmethyl)propanamide

• ChemBase ID: 627412
• Molecular Formular: C33H46ClN3O3
• Molecular Mass: 568.18964
• Monoisotopic Mass: 567.32277003
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)NCC2CCCCC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)NCC1CCCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C33H46ClN3O3/c1-39-31-18-26-14-17-37(23-28(26)19-32(31)40-2)30-15-16-36(21-25-8-11-29(34)12-9-25)22-27(30)10-13-33(38)35-20-24-6-4-3-5-7-24/h8-9,11-12,18-19,24,27,30H,3-7,10,13-17,20-23H2,1-2H3,(H,35,38)/t27-,30+/m0/s1
• InChIKey: DQLKFPXCWKLNFH-BHBYDHKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-(cyclohexylmethyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-(cyclohexylmethyl)propanamide
• Synonyms: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-piperidinyl]-N-(cyclohexylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.825827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4717842
• LogD (pH = 7.4): 4.018176
• Log P: 5.573748
• Molar Refractivity: 163.4529 cm^3
• Polarizability: 63.80167 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.78
• LOG S: -6.42
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8