3-[({1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 584767
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c26-20(18-5-1-2-6-19(18)25-15-22-14-23-25)24-10-7-17(8-11-24)27-13-16-4-3-9-21-12-16/h1-6,9,12,14-15,17H,7-8,10-11,13H2
• InChIKey: HHMSXBUXCBTFKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.28
• LOG S: -2.1
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 103.3968 cm^3
• 极化性: 39.06344 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0782783
• LogD (pH = 7.4): 1.1376973
• Log P: 1.1385239