(5-{1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 568959
• 分子式: C16H20Cl2N4O
• 平均质量: 355.2622
• 单一同位素质量: 354.10141664
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2cc(c(cc2)Cl)Cl)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N4O/c1-21-15(10-23)19-20-16(21)12-3-2-6-22(9-12)8-11-4-5-13(17)14(18)7-11/h4-5,7,12,23H,2-3,6,8-10H2,1H3
• InChIKey: ORLRUMVKPCCPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: {5-[1-(3,4-dichlorobenzyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.82828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16017468
• LogD (pH = 7.4): 1.7848691
• Log P: 2.1219773
• 摩尔折射率: 94.5038 cm^3
• 极化性: 35.649857 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.52
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4