(1-{[3-(3-fluorophenyl)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 634523
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc(c3cc(F)ccc3)ccc2)CC1)O
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C23H26FN3O/c1-26-13-10-25-23(26)22(28)18-8-11-27(12-9-18)16-17-4-2-5-19(14-17)20-6-3-7-21(24)15-20/h2-7,10,13-15,18,22,28H,8-9,11-12,16H2,1H3
• InChIKey: NDDYQLLHERQXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(3-fluorophenyl)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[3-(3-fluorophenyl)phenyl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: {1-[(3'-fluoro-3-biphenylyl)methyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26977226
• LogD (pH = 7.4): 2.2093186
• Log P: 3.5980322
• 摩尔折射率: 110.032 cm^3
• 极化性: 43.406193 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.86
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5