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

• ChemBase编号: 364984
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccc(cc1)O
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](CN2CCN(CC2)C)CN(C1)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H38N4O2/c1-3-4-9-24-23(29)21-14-20(16-26-12-10-25(2)11-13-26)17-27(18-21)15-19-5-7-22(28)8-6-19/h5-8,20-21,28H,3-4,9-18H2,1-2H3,(H,24,29)/t20-,21-/m1/s1
• InChIKey: FTXAGUPUAPHKOL-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.731509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7058597
• LogD (pH = 7.4): -0.4997396
• Log P: 1.4731233
• 摩尔折射率: 119.4804 cm^3
• 极化性: 46.57298 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.12
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 6