4-(piperidin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide

• ChemBase编号: 519714
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(nnc1cccc2)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C19H21N5O/c25-19(21-13-18-23-22-17-5-1-2-11-24(17)18)15-8-6-14(7-9-15)16-4-3-10-20-12-16/h1-2,5-9,11,16,20H,3-4,10,12-13H2,(H,21,25)
• InChIKey: VQESDJPSWBALFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• 别名: 4-piperidin-3-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.995598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.36441
• LogD (pH = 7.4): -1.652735
• Log P: 0.85407233
• 摩尔折射率: 99.4113 cm^3
• 极化性: 36.596535 Å^3
• 极化表面积: 71.32 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: 2
• Log P: 2.05
• LOG S: -3.4
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 4