N-[2-(3-phenylpiperidin-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 757775
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c2nc(C(=O)NCCN3CC(c4ccccc4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c28-21(19-9-4-10-20(25-19)27-15-23-24-16-27)22-11-13-26-12-5-8-18(14-26)17-6-2-1-3-7-17/h1-4,6-7,9-10,15-16,18H,5,8,11-14H2,(H,22,28)
• InChIKey: LNVBJTLYGTUCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.969567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64726657
• LogD (pH = 7.4): 1.1269323
• Log P: 1.9806979
• 摩尔折射率: 120.71 cm^3
• 极化性: 41.0112 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6