N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 783001
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: n1(c2ncc(C(=O)NC3CCN(Cc4c(F)cccc4)CC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H21FN6O/c21-18-4-2-1-3-16(18)12-26-9-7-17(8-10-26)25-20(28)15-5-6-19(22-11-15)27-13-23-24-14-27/h1-6,11,13-14,17H,7-10,12H2,(H,25,28)
• InChIKey: SSDLXLDMIIDEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.517442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0280178
• LogD (pH = 7.4): 0.6676579
• Log P: 1.1210413
• 摩尔折射率: 116.6344 cm^3
• 极化性: 38.92398 Å^3
• 极化表面积: 75.94 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: 0.71
• LOG S: -2.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5