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

• ChemBase编号: 733145
• 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)NCCCC)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](CN2CCN(CC2)C)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C22H37N5O/c1-3-4-7-24-22(28)21-14-20(16-26-12-10-25(2)11-13-26)17-27(18-21)15-19-5-8-23-9-6-19/h5-6,8-9,20-21H,3-4,7,10-18H2,1-2H3,(H,24,28)/t20-,21-/m1/s1
• InChIKey: XLBNNVFWXDSVMB-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.777101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5418677
• LogD (pH = 7.4): -1.2393402
• Log P: 1.1923378
• 摩尔折射率: 115.3426 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.6
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6