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

• ChemBase ID: 609326
• Molecular Formular: C28H38ClN3O4
• Molecular Mass: 516.07202
• Monoisotopic Mass: 515.25508439
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)NCCO)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: OCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCc2c(C1)cc(c(c2)OC)OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H38ClN3O4/c1-35-26-15-21-9-13-32(19-23(21)16-27(26)36-2)25-10-12-31(17-20-3-6-24(29)7-4-20)18-22(25)5-8-28(34)30-11-14-33/h3-4,6-7,15-16,22,25,33H,5,8-14,17-19H2,1-2H3,(H,30,34)/t22-,25+/m0/s1
• InChIKey: CDXYGHKKYMDJJR-WIOPSUGQSA-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-(2-hydroxyethyl)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-(2-hydroxyethyl)propanamide
• Synonyms: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-piperidinyl]-N-(2-hydroxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272707
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3326008
• LogD (pH = 7.4): 1.2137908
• Log P: 2.769363
• Molar Refractivity: 144.0002 cm^3
• Polarizability: 55.945675 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.8
• LOG S: -3.48
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 8