1-{2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 423133
• 分子式: C27H36FN3O4
• 平均质量: 485.5908432
• 单一同位素质量: 485.26898487
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(C(=O)N(CC)CC)CCC1)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F)CC
• InChI: InChI=1S/C27H36FN3O4/c1-3-29(4-2)25(34)19-9-8-14-30(18-19)23(32)16-27(20-10-7-11-21(28)15-20)17-24(33)31(26(27)35)22-12-5-6-13-22/h7,10-11,15,19,22H,3-6,8-9,12-14,16-18H2,1-2H3
• InChIKey: GYILGZUYDGXGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.11

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.574833
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3081923
• LogD (pH = 7.4): 2.3081927
• Log P: 2.3081927
• 摩尔折射率: 130.2009 cm^3
• 极化性: 50.21878 Å^3
• 极化表面积: 78.0 Å^2