N,N-diethyl-1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-4-carboxamide

• ChemBase编号: 386480
• 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)N1CCC(C(=O)N(CC)CC)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)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)17-10-12-30(13-11-17)20(32)15-24(16-21(33)31(6-3)23(24)35)18-8-7-9-19(14-18)25(26,27)28/h7-9,14,17H,4-6,10-13,15-16H2,1-3H3
• InChIKey: YBURDMCTQPREKH-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-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-4-carboxamide
• 别名: N,N-diethyl-1-({1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.609669
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8895375
• LogD (pH = 7.4): 1.8895379
• Log P: 1.8895379
• 摩尔折射率: 124.4476 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: 1.72
• LOG S: -5.18
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4