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

• ChemBase编号: 416166
• 分子式: C28H38ClN3O4
• 平均质量: 516.07202
• 单一同位素质量: 515.25508439
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)NCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]2CN(CC[C@H]2N2CCOCC2)Cc2ccc(cc2)Cl)cc(c1)OC
• InChI: InChI=1S/C28H38ClN3O4/c1-34-25-15-22(16-26(17-25)35-2)18-30-28(33)8-5-23-20-31(19-21-3-6-24(29)7-4-21)10-9-27(23)32-11-13-36-14-12-32/h3-4,6-7,15-17,23,27H,5,8-14,18-20H2,1-2H3,(H,30,33)/t23-,27+/m0/s1
• InChIKey: KWWJASRDHIZUAG-WNCULLNHSA-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-[(3,5-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(3,5-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.424993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25257868
• LogD (pH = 7.4): 2.0783648
• Log P: 3.201076
• 摩尔折射率: 143.4728 cm^3
• 极化性: 56.094734 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.23
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8