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

• ChemBase编号: 409828
• 分子式: C32H37F3N4O4
• 平均质量: 598.6557896
• 单一同位素质量: 598.27669034
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)N(CC)CC)CCC2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C32H37F3N4O4/c1-3-36(4-2)29(41)23-9-7-15-38(20-23)28(40)22-13-16-37(17-14-22)26-12-6-11-25-27(26)31(43)39(30(25)42)19-21-8-5-10-24(18-21)32(33,34)35/h5-6,8,10-12,18,22-23H,3-4,7,9,13-17,19-20H2,1-2H3
• InChIKey: ZJYSVCUGMBCALM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9239066
• LogD (pH = 7.4): 3.9240267
• Log P: 3.9240282
• 摩尔折射率: 158.5646 cm^3
• 极化性: 58.210117 Å^3
• 极化表面积: 81.24 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: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -6.87
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5