1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 727857
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(OC)ccc3)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)n1c(Cc2ccccc2OC)nc2c1ccc(c2)F
• InChI: InChI=1S/C29H30FN3O3/c1-35-24-8-5-6-20(16-24)17-29(34)32-14-12-23(13-15-32)33-26-11-10-22(30)19-25(26)31-28(33)18-21-7-3-4-9-27(21)36-2/h3-11,16,19,23H,12-15,17-18H2,1-2H3
• InChIKey: TUMQVTLMDAVEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-(3-methoxyphenyl)ethanone
• 别名: 5-fluoro-2-(2-methoxybenzyl)-1-{1-[(3-methoxyphenyl)acetyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9921792
• LogD (pH = 7.4): 4.348505
• Log P: 4.355984
• 摩尔折射率: 136.6148 cm^3
• 极化性: 53.64479 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 3.84
• LOG S: -6.25
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5