3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide

• ChemBase编号: 538377
• 分子式: C31H46N4O3
• 平均质量: 522.72194
• 单一同位素质量: 522.35699135
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N(CCc2cc(c(cc2)OC)OC)C)CCN(CC1)C
• Canonical SMILES: COc1cc(CCN(C(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)C)Cc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C31H46N4O3/c1-32-18-20-35(21-19-32)28-15-17-34(23-26-8-6-5-7-9-26)24-27(28)11-13-31(36)33(2)16-14-25-10-12-29(37-3)30(22-25)38-4/h5-10,12,22,27-28H,11,13-21,23-24H2,1-4H3/t27-,28+/m0/s1
• InChIKey: MWYJGEDLQWRBGE-WUFINQPMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-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): -2.4425867
• LogD (pH = 7.4): 0.7447873
• Log P: 3.1749887
• 摩尔折射率: 155.2953 cm^3
• 极化性: 60.608883 Å^3
• 极化表面积: 48.49 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: 1.79
• LOG S: -2.27
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 9