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

• ChemBase编号: 746184
• 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)NCC(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccc(cc1)O
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@@H](CN(C1)Cc1ccc(cc1)O)CN1CCN(CC1)C)C
• InChI: InChI=1S/C23H38N4O2/c1-18(2)13-24-23(29)21-12-20(15-26-10-8-25(3)9-11-26)16-27(17-21)14-19-4-6-22(28)7-5-19/h4-7,18,20-21,28H,8-17H2,1-3H3,(H,24,29)/t20-,21-/m1/s1
• InChIKey: ULKHKSNXZWXQPM-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-(4-hydroxybenzyl)-N-isobutyl-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): -3.7854555
• LogD (pH = 7.4): -0.5793354
• Log P: 1.3935275
• 摩尔折射率: 119.351 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.02
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 6