(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 669633
• 分子式: C25H42N4O3
• 平均质量: 446.62598
• 单一同位素质量: 446.32569122
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](CN2CCN(CC2)C)C[C@H](C1)C(=O)NCC(C)C
• InChI: InChI=1S/C25H42N4O3/c1-19(2)14-26-25(30)22-12-21(16-28-10-8-27(3)9-11-28)17-29(18-22)15-20-6-7-23(31-4)24(13-20)32-5/h6-7,13,19,21-22H,8-12,14-18H2,1-5H3,(H,26,30)/t21-,22-/m1/s1
• InChIKey: BIMFEZWMWLZNBA-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-isobutyl-5-[(4-methyl-1-piperazinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.539157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6617239
• LogD (pH = 7.4): -0.32508105
• Log P: 2.0150719
• 摩尔折射率: 130.2965 cm^3
• 极化性: 51.00054 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -0.9
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6