N-benzyl-4-(4-{[(3R)-3-hydroxypiperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 754900
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1n(cc(n1)CN1C[C@H](O)CCC1)C1CCN(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O[C@@H]1CCCN(C1)Cc1nnn(c1)C1CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H30N6O2/c28-20-7-4-10-25(16-20)14-18-15-27(24-23-18)19-8-11-26(12-9-19)21(29)22-13-17-5-2-1-3-6-17/h1-3,5-6,15,19-20,28H,4,7-14,16H2,(H,22,29)/t20-/m1/s1
• InChIKey: IRNGKYGPTVFEMW-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(4-{[(3R)-3-hydroxypiperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-4-(4-{[(3R)-3-hydroxypiperidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-benzyl-4-(4-{[(3R)-3-hydroxypiperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.560392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5676191
• LogD (pH = 7.4): 0.6023816
• Log P: 0.6868653
• 摩尔折射率: 122.7507 cm^3
• 极化性: 42.831596 Å^3
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.44
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5