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

• ChemBase编号: 660505
• 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)NCCCC)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](CN2CCN(CC2)C)CN(C1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H42N4O3/c1-5-6-9-26-25(30)22-14-21(17-28-12-10-27(2)11-13-28)18-29(19-22)16-20-7-8-23(31-3)24(15-20)32-4/h7-8,15,21-22H,5-6,9-14,16-19H2,1-4H3,(H,26,30)/t21-,22-/m1/s1
• InChIKey: IMZKWMBCAICOPI-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.549038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.582128
• LogD (pH = 7.4): -0.24548526
• Log P: 2.0946677
• 摩尔折射率: 130.4259 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.01
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6