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

• ChemBase编号: 665565
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(C(=O)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C15H23N5O2/c1-11(21)19-7-4-5-12(10-19)15(22)16-9-14-18-17-13-6-2-3-8-20(13)14/h12H,2-10H2,1H3,(H,16,22)
• InChIKey: HSVMVZVEKMOQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-acetyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• 别名: 1-acetyl-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: 13.30819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2005371
• LogD (pH = 7.4): -1.2001597
• Log P: -1.2001543
• 摩尔折射率: 83.1504 cm^3
• 极化性: 31.06243 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.88
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3