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

• ChemBase编号: 330582
• 分子式: C20H23ClN6O2
• 平均质量: 414.88862
• 单一同位素质量: 414.15710169
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H23ClN6O2/c1-25-11-8-22-19(25)18(28)14-6-9-26(10-7-14)20(29)17-13-27(24-23-17)12-15-4-2-3-5-16(15)21/h2-5,8,11,13-14,18,28H,6-7,9-10,12H2,1H3
• InChIKey: TZQZXNNRDTTYCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5631618
• LogD (pH = 7.4): 1.9180233
• Log P: 1.9260528
• 摩尔折射率: 121.3143 cm^3
• 极化性: 41.500412 Å^3
• 极化表面积: 89.07 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: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -4.65
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5