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

• ChemBase编号: 734095
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H25N5O2/c24-18(19-11-17-21-20-16-7-1-2-9-23(16)17)14-5-3-8-22(12-14)13-15-6-4-10-25-15/h4,6,10,14H,1-3,5,7-9,11-13H2,(H,19,24)
• InChIKey: HZMUSHDWNBIGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-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: 13.023747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5670877
• LogD (pH = 7.4): -0.82714516
• Log P: 0.35767108
• 摩尔折射率: 95.8827 cm^3
• 极化性: 35.96214 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 0.24
• LOG S: -3.22
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5