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

• ChemBase编号: 447523
• 分子式: C30H42ClN3O4
• 平均质量: 544.12518
• 单一同位素质量: 543.28638452
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)CC[C@H]2CN(CC[C@H]2N2CCOCC2)Cc2ccc(cc2)Cl)C)ccc1OC
• InChI: InChI=1S/C30H42ClN3O4/c1-32(14-12-23-6-10-28(36-2)29(20-23)37-3)30(35)11-7-25-22-33(21-24-4-8-26(31)9-5-24)15-13-27(25)34-16-18-38-19-17-34/h4-6,8-10,20,25,27H,7,11-19,21-22H2,1-3H3/t25-,27+/m0/s1
• InChIKey: HJUGKSALXLAXLD-AHKZPQOWSA-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-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25975856
• LogD (pH = 7.4): 2.590702
• Log P: 3.7134135
• 摩尔折射率: 153.1245 cm^3
• 极化性: 59.778976 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.84
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9