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

• ChemBase编号: 483198
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H27N5O3/c1-25-12-16(23)21-9-6-13(7-10-21)17(24)18-11-15-20-19-14-5-3-2-4-8-22(14)15/h13H,2-12H2,1H3,(H,18,24)
• InChIKey: QJZYXJZSPCGWGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.358973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0859977
• LogD (pH = 7.4): -1.0856199
• Log P: -1.0856147
• 摩尔折射率: 94.3588 cm^3
• 极化性: 35.454285 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.51
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5