2-methyl-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 782467
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3N(C)CCCC3)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4O/c1-14-25-17-13-15(21(22,23)24)6-7-18(17)28(14)16-8-11-27(12-9-16)20(29)19-5-3-4-10-26(19)2/h6-7,13,16,19H,3-5,8-12H2,1-2H3
• InChIKey: OCVSQTYANJPPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 2-methyl-1-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}-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): -0.26994646
• LogD (pH = 7.4): 2.0028722
• Log P: 2.6916146
• 摩尔折射率: 105.3182 cm^3
• 极化性: 40.750996 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2