2-{3-[(3-chlorophenyl)methyl]-5-[2-(1-methylpiperidin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 317895
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1c(nn(c1CCC1CN(CCC1)C)CCO)Cc1cc(Cl)ccc1
• Canonical SMILES: OCCn1nc(nc1CCC1CCCN(C1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H27ClN4O/c1-23-9-3-5-15(14-23)7-8-19-21-18(22-24(19)10-11-25)13-16-4-2-6-17(20)12-16/h2,4,6,12,15,25H,3,5,7-11,13-14H2,1H3
• InChIKey: BPPIQSHHRVLDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-5-[2-(1-methylpiperidin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3-chlorophenyl)methyl]-5-[2-(1-methylpiperidin-3-yl)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-(3-chlorobenzyl)-5-[2-(1-methylpiperidin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.387896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2496979
• LogD (pH = 7.4): 1.2405913
• Log P: 3.1804225
• 摩尔折射率: 113.845 cm^3
• 极化性: 39.145657 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.08
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7