3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase ID: 607671
• Molecular Formular: C27H36ClN3O4
• Molecular Mass: 502.04544
• Monoisotopic Mass: 501.23943433
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H36ClN3O4/c1-33-23-8-9-24(26(17-23)34-2)29-27(32)10-5-21-19-30(18-20-3-6-22(28)7-4-20)12-11-25(21)31-13-15-35-16-14-31/h3-4,6-9,17,21,25H,5,10-16,18-19H2,1-2H3,(H,29,32)/t21-,25+/m0/s1
• InChIKey: RIPCKNQNTRSWOR-SQJMNOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide
• Synonyms: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(2,4-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.371459
• Log P: 3.4941714
• Molar Refractivity: 140.4186 cm^3
• Polarizability: 54.247517 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 12.809347
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04051713

供应商提供(Chembridge)

• Log P: 3.13
• LOG S: -3.3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1