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

• ChemBase编号: 473111
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCN(CC1)C
• InChI: InChI=1S/C24H40N4O/c1-3-4-11-25-24(29)23-17-22(18-27-15-13-26(2)14-16-27)19-28(20-23)12-10-21-8-6-5-7-9-21/h5-9,22-23H,3-4,10-20H2,1-2H3,(H,25,29)/t22-,23-/m1/s1
• InChIKey: ATHWVHRVBOXMFP-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.083704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.276348
• LogD (pH = 7.4): -0.5154496
• Log P: 2.6986713
• 摩尔折射率: 122.2545 cm^3
• 极化性: 47.758286 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.02
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7