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

• ChemBase编号: 844059
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C15H24N6O2/c16-12(22)10-20-6-3-4-11(9-20)15(23)17-8-14-19-18-13-5-1-2-7-21(13)14/h11H,1-10H2,(H2,16,22)(H,17,23)
• InChIKey: FEIJKWTVIAWXCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.321975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.823876
• LogD (pH = 7.4): -2.1561646
• Log P: -1.756008
• 摩尔折射率: 86.786 cm^3
• 极化性: 32.5919 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: -1.54
• LOG S: -1.53
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5