3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 459789
• 分子式: C24H24F3N3O3
• 平均质量: 459.4608696
• 单一同位素质量: 459.1769763
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCc3cc4c(OCO4)cc3)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: O=C(N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24F3N3O3/c1-15-28-19-13-17(24(25,26)27)4-5-20(19)30(15)18-8-10-29(11-9-18)23(31)7-3-16-2-6-21-22(12-16)33-14-32-21/h2,4-6,12-13,18H,3,7-11,14H2,1H3
• InChIKey: OKTWIAQVEXXRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-methyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-piperidinyl}-2-methyl-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): 3.1132627
• LogD (pH = 7.4): 3.6259696
• Log P: 3.6399357
• 摩尔折射率: 115.0917 cm^3
• 极化性: 44.68285 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.97
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4