N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 322101
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c2cc(C(=O)NCC(N3CCCCC3)c3cnccc3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H23N7O/c28-20(16-6-8-22-19(11-16)27-14-24-25-15-27)23-13-18(17-5-4-7-21-12-17)26-9-2-1-3-10-26/h4-8,11-12,14-15,18H,1-3,9-10,13H2,(H,23,28)
• InChIKey: BJVPVPMXHHNTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.5282345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4136837
• LogD (pH = 7.4): 0.2571813
• Log P: 0.66263855
• 摩尔折射率: 118.6413 cm^3
• 极化性: 40.18876 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -1.48
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6