3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,5-dimethoxyphenyl)propanamide

• ChemBase编号: 455849
• 分子式: C27H36ClN3O4
• 平均质量: 502.04544
• 单一同位素质量: 501.23943433
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)OC
• InChI: InChI=1S/C27H36ClN3O4/c1-33-23-8-9-26(34-2)24(17-23)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: DBQTUCYLNWXAAK-SQJMNOBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,5-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,5-dimethoxyphenyl)propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(2,5-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.239235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.040517904
• LogD (pH = 7.4): 2.3714557
• Log P: 3.4941714
• 摩尔折射率: 140.4186 cm^3
• 极化性: 54.247272 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.31
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7