N-propyl-4-(4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 610289
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1n(cc(n1)CN1C(c2ncccc2)CCC1)C1CCN(C(=O)NCCC)CC1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)n1nnc(c1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C21H31N7O/c1-2-10-23-21(29)26-13-8-18(9-14-26)28-16-17(24-25-28)15-27-12-5-7-20(27)19-6-3-4-11-22-19/h3-4,6,11,16,18,20H,2,5,7-10,12-15H2,1H3,(H,23,29)
• InChIKey: GJPZHYYLHROGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-4-(4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-propyl-4-(4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-propyl-4-{4-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.01605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6660422
• LogD (pH = 7.4): 1.2559507
• Log P: 1.2722864
• 摩尔折射率: 123.127 cm^3
• 极化性: 43.15005 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.27
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6