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

• ChemBase编号: 652147
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl)O)C
• InChI: InChI=1S/C19H25ClN4O2/c1-13(2)18(25)14-7-9-23(10-8-14)19(26)17-12-24(22-21-17)11-15-5-3-4-6-16(15)20/h3-6,12-14,18,25H,7-11H2,1-2H3
• InChIKey: GYBYYWBDYNVUNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1153212
• LogD (pH = 7.4): 3.1153212
• Log P: 3.1153212
• 摩尔折射率: 113.1923 cm^3
• 极化性: 38.824505 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.58
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4