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

• ChemBase编号: 523308
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(C(=O)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H27N5O2/c24-17-9-8-13(12-23(17)14-5-1-2-6-14)18(25)19-11-16-21-20-15-7-3-4-10-22(15)16/h13-14H,1-12H2,(H,19,25)
• InChIKey: TVDKDEWARYEKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-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: 13.373478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02462992
• LogD (pH = 7.4): -0.024252197
• Log P: -0.024246965
• 摩尔折射率: 94.9179 cm^3
• 极化性: 35.842537 Å^3
• 极化表面积: 80.12 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: 0.06
• LOG S: -3.08
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4