N-cyclohexyl-4-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}piperidine-1-carboxamide

• ChemBase编号: 628610
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: C(=O)(N1CCC(NC(Cn2ncnc2)C)CC1)NC1CCCCC1
• Canonical SMILES: CC(Cn1cncn1)NC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H30N6O/c1-14(11-23-13-18-12-19-23)20-16-7-9-22(10-8-16)17(24)21-15-5-3-2-4-6-15/h12-16,20H,2-11H2,1H3,(H,21,24)
• InChIKey: IXSHXYOQPMVKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-{[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.327566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5017302
• LogD (pH = 7.4): -1.7012165
• Log P: 0.7098594
• 摩尔折射率: 105.5886 cm^3
• 极化性: 36.22283 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.73
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5