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

• ChemBase编号: 617282
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cnccc3)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c1-13-25-17-11-15(20(21,22)23)4-5-18(17)27(13)16-6-9-26(10-7-16)19(28)14-3-2-8-24-12-14/h2-5,8,11-12,16H,6-7,9-10H2,1H3
• InChIKey: PQHWSBSAXBRZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 2-methyl-1-[1-(3-pyridinylcarbonyl)-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): 1.842677
• LogD (pH = 7.4): 2.360267
• Log P: 2.3742957
• 摩尔折射率: 98.5155 cm^3
• 极化性: 37.41275 Å^3
• 极化表面积: 51.02 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: 2.16
• LOG S: -5.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2