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

• ChemBase编号: 335295
• 分子式: C20H20ClN5O2
• 平均质量: 397.8581
• 单一同位素质量: 397.13055259
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H20ClN5O2/c21-16-5-3-15(4-6-16)13-26-14-19(23-24-26)20(27)25-10-7-17(8-11-25)28-18-2-1-9-22-12-18/h1-6,9,12,14,17H,7-8,10-11,13H2
• InChIKey: UZCBEDJRAUVQMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.398888
• LogD (pH = 7.4): 2.4661818
• Log P: 2.4671295
• 摩尔折射率: 117.0629 cm^3
• 极化性: 40.214085 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -4.37
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5