2-(3-fluorophenyl)-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 419406
• 分子式: C23H23F4N3O2
• 平均质量: 449.4412328
• 单一同位素质量: 449.17263987
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(F)ccc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)Cc1cccc(c1)F)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C23H23F4N3O2/c1-32-14-21-28-19-13-16(23(25,26)27)5-6-20(19)30(21)18-7-9-29(10-8-18)22(31)12-15-3-2-4-17(24)11-15/h2-6,11,13,18H,7-10,12,14H2,1H3
• InChIKey: NYGCONBBXPUFBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5113223
• LogD (pH = 7.4): 3.5403302
• Log P: 3.540714
• 摩尔折射率: 111.3936 cm^3
• 极化性: 42.68602 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.86
• LOG S: -6.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4