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

• ChemBase编号: 693463
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n1(c2nc(C(=O)NCC3CN(CCc4ccccc4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H26N6O/c29-22(20-9-4-10-21(26-20)28-16-24-25-17-28)23-14-19-8-5-12-27(15-19)13-11-18-6-2-1-3-7-18/h1-4,6-7,9-10,16-17,19H,5,8,11-15H2,(H,23,29)
• InChIKey: MWZGMQSRNQBTLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.982712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1259866
• LogD (pH = 7.4): 0.37541506
• Log P: 2.1550083
• 摩尔折射率: 125.5202 cm^3
• 极化性: 42.853382 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7