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

• ChemBase编号: 346059
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1c1cccc(c1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O/c1-19-4-2-5-22(14-19)28-13-11-26-23(28)16-27-12-3-10-24(17-27,18-29)15-20-6-8-21(25)9-7-20/h2,4-9,11,13-14,29H,3,10,12,15-18H2,1H3
• InChIKey: ULKVVHGYICHRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-yl}methanol
• 别名: (3-(4-fluorobenzyl)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3661249
• LogD (pH = 7.4): 3.9521136
• Log P: 4.298038
• 摩尔折射率: 124.6161 cm^3
• 极化性: 44.497437 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: 4.02
• LOG S: -4.46
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6