2-({[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 465670
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c26-20(19-13-22-23-25(19)17-8-2-1-3-9-17)24-12-6-10-18(14-24)27-15-16-7-4-5-11-21-16/h1-5,7-9,11,13,18H,6,10,12,14-15H2
• InChIKey: FWMMDHLHJLRXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(3-phenyl-1,2,3-triazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]piperidin-3-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.894904
• LogD (pH = 7.4): 1.9029402
• Log P: 1.9030436
• 摩尔折射率: 101.7142 cm^3
• 极化性: 39.072647 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: 1.85
• LOG S: -2.13
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5