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

• ChemBase编号: 716447
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H26N6O2/c17-13(23)11-21-7-4-5-12(10-21)16(24)18-9-15-20-19-14-6-2-1-3-8-22(14)15/h12H,1-11H2,(H2,17,23)(H,18,24)
• InChIKey: FFMXXFLGGRVGNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3793154
• LogD (pH = 7.4): -1.7116009
• Log P: -1.3114393
• 摩尔折射率: 91.387 cm^3
• 极化性: 34.423325 Å^3
• 极化表面积: 106.14 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: 2
• Log P: -0.94
• LOG S: -2.15
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5