N,N-diethyl-1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-3-carboxamide

• ChemBase编号: 375965
• 分子式: C25H32F3N3O4
• 平均质量: 495.5344896
• 单一同位素质量: 495.23449118
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CC(C(=O)N(CC)CC)CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CC)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C25H32F3N3O4/c1-4-29(5-2)22(34)17-9-8-12-30(16-17)20(32)14-24(15-21(33)31(6-3)23(24)35)18-10-7-11-19(13-18)25(26,27)28/h7,10-11,13,17H,4-6,8-9,12,14-16H2,1-3H3
• InChIKey: HFFXEUXGOJCDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-({1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.045445
• LogD (pH = 7.4): 2.0454454
• Log P: 2.0454454
• 摩尔折射率: 124.2936 cm^3
• 极化性: 46.858807 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -5.17
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4