1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 691315
• 分子式: C32H30F3N5O3
• 平均质量: 589.6075096
• 单一同位素质量: 589.23007451
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCCc2nc3c(n2C)cccc3)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C32H30F3N5O3/c1-38-25-10-3-2-9-24(25)37-27(38)12-15-36-29(41)21-13-16-39(17-14-21)26-11-5-8-23-28(26)31(43)40(30(23)42)19-20-6-4-7-22(18-20)32(33,34)35/h2-11,18,21H,12-17,19H2,1H3,(H,36,41)
• InChIKey: KUUKTCRIXVLMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.282204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.486542
• LogD (pH = 7.4): 4.6591325
• Log P: 4.6618953
• 摩尔折射率: 156.7734 cm^3
• 极化性: 58.56845 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -9.3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7