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

• ChemBase编号: 492958
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1c(nn(c1CCC1CN(CCC1)C)CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCn1nc(nc1CCC1CCCN(C1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN4O/c1-22-10-2-3-14(13-22)4-9-17-20-18(21-23(17)11-12-24)15-5-7-16(19)8-6-15/h5-8,14,24H,2-4,9-13H2,1H3
• InChIKey: IHZGRQTUGVCIGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3879175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2108642
• LogD (pH = 7.4): 1.2813963
• Log P: 3.217645
• 摩尔折射率: 119.9098 cm^3
• 极化性: 38.065315 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.47
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6