3-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 716730
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CN(C(=O)N)CCC2)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)Cn1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C21H34N6O2/c22-21(29)26-10-4-7-18(14-26)20(28)25-11-8-16(9-12-25)13-27-15-19(23-24-27)17-5-2-1-3-6-17/h15-18H,1-14H2,(H2,22,29)
• InChIKey: WCNBNISYIAOSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-({4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.875799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5152811
• LogD (pH = 7.4): 1.5152856
• Log P: 1.5152857
• 摩尔折射率: 122.1726 cm^3
• 极化性: 42.494923 Å^3
• 极化表面积: 97.35 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: 0.65
• LOG S: -2.69
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4