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

• ChemBase编号: 337475
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H24FN5O2/c21-16-5-3-4-14(10-16)12-25-13-15(7-8-19(25)27)20(28)22-11-18-24-23-17-6-1-2-9-26(17)18/h3-5,10,15H,1-2,6-9,11-13H2,(H,22,28)
• InChIKey: COHKJSHXKCEISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-6-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-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: 12.665316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48784345
• LogD (pH = 7.4): 0.48821932
• Log P: 0.48822623
• 摩尔折射率: 103.3337 cm^3
• 极化性: 38.484356 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.59
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5