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

• ChemBase编号: 579659
• 分子式: C31H28F3N3O5
• 平均质量: 579.5663296
• 单一同位素质量: 579.19810567
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C31H28F3N3O5/c32-31(33,34)21-10-8-19(9-11-21)16-35-28(38)20-12-14-36(15-13-20)24-5-3-4-23-27(24)30(40)37(29(23)39)17-22-18-41-25-6-1-2-7-26(25)42-22/h1-11,20,22H,12-18H2,(H,35,38)
• InChIKey: XUOULAAGENGFJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4918075
• LogD (pH = 7.4): 4.4919276
• Log P: 4.491929
• 摩尔折射率: 149.0438 cm^3
• 极化性: 55.083755 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.45
• LOG S: -8.6
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6