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

• ChemBase编号: 379290
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1nc(cn1CC1CCN(C(=O)NC2CCCCCC2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1cccnc1)NC1CCCCCC1
• InChI: InChI=1S/C21H30N6O/c28-21(23-19-7-3-1-2-4-8-19)26-12-9-17(10-13-26)15-27-16-20(24-25-27)18-6-5-11-22-14-18/h5-6,11,14,16-17,19H,1-4,7-10,12-13,15H2,(H,23,28)
• InChIKey: JGXDLNWSAUOYJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.405041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.669525
• LogD (pH = 7.4): 2.6837194
• Log P: 2.6839042
• 摩尔折射率: 119.6546 cm^3
• 极化性: 42.906628 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4