1-(carbamoylmethyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 795226
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: n12c(nnc1CCC2)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H22N6O2/c15-11(21)9-19-5-1-3-10(8-19)14(22)16-7-13-18-17-12-4-2-6-20(12)13/h10H,1-9H2,(H2,15,21)(H,16,22)
• InChIKey: LVWUUIUTNXPIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.263071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2682343
• LogD (pH = 7.4): -2.6006055
• Log P: -2.2005765
• 摩尔折射率: 82.185 cm^3
• 极化性: 30.761963 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: -2.05
• LOG S: -0.99
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5