{4-[(2-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 603308
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(n(ccn1)CC)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nccn1CC)Cc1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O/c1-2-23-12-9-21-18(23)14-22-10-7-19(15-24,8-11-22)13-16-5-3-4-6-17(16)20/h3-6,9,12,24H,2,7-8,10-11,13-15H2,1H3
• InChIKey: KHANAXBIMGNFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0869098
• LogD (pH = 7.4): 2.5345676
• Log P: 2.7889016
• 摩尔折射率: 98.969 cm^3
• 极化性: 38.270046 Å^3
• 极化表面积: 41.29 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: 2.73
• LOG S: -2.98
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5