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

• ChemBase编号: 507321
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H27N5O/c26-20(21-14-19-23-22-18-6-2-5-13-25(18)19)17-9-7-16(8-10-17)15-24-11-3-1-4-12-24/h7-10H,1-6,11-15H2,(H,21,26)
• InChIKey: GFEALKMEZVCNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• 别名: 4-(piperidin-1-ylmethyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.77271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5978009
• LogD (pH = 7.4): 0.019631755
• Log P: 1.5763553
• 摩尔折射率: 104.6621 cm^3
• 极化性: 38.85019 Å^3
• 极化表面积: 63.05 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: 1.33
• LOG S: -2.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5