{4-[(2-chlorophenyl)methyl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 601273
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(C(=O)N2CCC(Cc3c(Cl)cccc3)(CC2)CO)c(nc[nH]1)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1[nH]cnc1C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-13-16(21-12-20-13)17(24)22-8-6-18(11-23,7-9-22)10-14-4-2-3-5-15(14)19/h2-5,12,23H,6-11H2,1H3,(H,20,21)
• InChIKey: YUPNYBFXNURYJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(5-methyl-3H-imidazole-4-carbonyl)piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 10.92394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.411775
• LogD (pH = 7.4): 1.5411062
• Log P: 1.543218
• 摩尔折射率: 94.7948 cm^3
• 极化性: 35.936092 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.45
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4