2-({[1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 371306
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c26-20(19-14-25(23-22-19)17-7-2-1-3-8-17)24-12-9-18(10-13-24)27-15-16-6-4-5-11-21-16/h1-8,11,14,18H,9-10,12-13,15H2
• InChIKey: PGXLOGCKCSMKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9033499
• LogD (pH = 7.4): 1.9113864
• Log P: 1.91149
• 摩尔折射率: 101.6855 cm^3
• 极化性: 39.075138 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 0.76
• LOG S: -1.2
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5