2-(methoxymethyl)-1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 530761
• 分子式: C28H32F3N3O3
• 平均质量: 515.5671896
• 单一同位素质量: 515.23957656
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3(c4ccc(cc4)OC)CCCC3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)C1(CCCC1)c1ccc(cc1)OC)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C28H32F3N3O3/c1-36-18-25-32-23-17-20(28(29,30)31)7-10-24(23)34(25)21-11-15-33(16-12-21)26(35)27(13-3-4-14-27)19-5-8-22(37-2)9-6-19/h5-10,17,21H,3-4,11-16,18H2,1-2H3
• InChIKey: ZIVWNOPRNGQTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(methoxymethyl)-1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 2-(methoxymethyl)-1-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-piperidinyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7353606
• LogD (pH = 7.4): 4.764369
• Log P: 4.764753
• 摩尔折射率: 134.1157 cm^3
• 极化性: 52.09267 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 6.08
• LOG S: -6.13
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4