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

• ChemBase编号: 437515
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@@H](CN(C1)Cc1ccncc1)CN1CCN(CC1)C)C
• InChI: InChI=1S/C22H37N5O/c1-18(2)13-24-22(28)21-12-20(15-26-10-8-25(3)9-11-26)16-27(17-21)14-19-4-6-23-7-5-19/h4-7,18,20-21H,8-17H2,1-3H3,(H,24,28)/t20-,21-/m1/s1
• InChIKey: WLPJJRONEUWCGT-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.76722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.621464
• LogD (pH = 7.4): -1.318936
• Log P: 1.112742
• 摩尔折射率: 115.2132 cm^3
• 极化性: 45.071976 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 0.34
• LOG S: -0.49
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6