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

• ChemBase编号: 331175
• 分子式: C30H44N4O3
• 平均质量: 508.69536
• 单一同位素质量: 508.34134129
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCc2cc(c(cc2)OC)OC)CCN(CC1)C
• Canonical SMILES: COc1cc(CCNC(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)C)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C30H44N4O3/c1-32-17-19-34(20-18-32)27-14-16-33(22-25-7-5-4-6-8-25)23-26(27)10-12-30(35)31-15-13-24-9-11-28(36-2)29(21-24)37-3/h4-9,11,21,26-27H,10,12-20,22-23H2,1-3H3,(H,31,35)/t26-,27+/m0/s1
• InChIKey: XANMSHLZUJDIKO-RRPNLBNLSA-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]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.711178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6662626
• LogD (pH = 7.4): 0.52111113
• Log P: 2.9513125
• 摩尔折射率: 150.3986 cm^3
• 极化性: 58.76467 Å^3
• 极化表面积: 57.28 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: 1
• Log P: 1.51
• LOG S: -2.43
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9