1-(piperidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}cyclohexane-1-carboxamide

• ChemBase编号: 693386
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C1(N2CCCCC2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C20H33N5O/c26-19(20(11-5-2-6-12-20)24-13-7-3-8-14-24)21-16-18-23-22-17-10-4-1-9-15-25(17)18/h1-16H2,(H,21,26)
• InChIKey: VKKLXXJSNVMVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}cyclohexane-1-carboxamide
• IUPAC传统名: 1-(piperidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}cyclohexane-1-carboxamide
• 别名: 1-piperidin-1-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.210881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8978809
• LogD (pH = 7.4): 0.8005337
• Log P: 2.144269
• 摩尔折射率: 104.5329 cm^3
• 极化性: 39.80162 Å^3
• 极化表面积: 63.05 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: 2.4
• LOG S: -3.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4