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

• ChemBase编号: 487202
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1c1ccc(cc1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O2/c1-30-22-9-7-21(8-10-22)28-14-12-26-23(28)16-27-13-2-11-24(17-27,18-29)15-19-3-5-20(25)6-4-19/h3-10,12,14,29H,2,11,13,15-18H2,1H3
• InChIKey: ULCWJGDDZDFKNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7921258
• LogD (pH = 7.4): 3.333438
• Log P: 3.6269455
• 摩尔折射率: 126.0381 cm^3
• 极化性: 45.241615 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.83
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6