1-(1-cyclopropanecarbonylpiperidin-4-yl)-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 494469
• 分子式: C21H24F3N3O2
• 平均质量: 407.4293696
• 单一同位素质量: 407.18206168
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3CC3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1)C1CC1
• InChI: InChI=1S/C21H24F3N3O2/c22-21(23,24)14-5-6-17-16(12-14)25-19(18-2-1-11-29-18)27(17)15-7-9-26(10-8-15)20(28)13-3-4-13/h5-6,12-13,15,18H,1-4,7-11H2
• InChIKey: QTPWXYLYWUQCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-[1-(cyclopropylcarbonyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-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): 2.936384
• LogD (pH = 7.4): 2.9608998
• Log P: 2.9612222
• 摩尔折射率: 101.1408 cm^3
• 极化性: 39.319996 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -5.36
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3