1-{2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-4-carboxamide

• ChemBase编号: 537053
• 分子式: C23H28ClN3O4
• 平均质量: 445.93912
• 单一同位素质量: 445.17683407
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(=O)N)CC1)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C23H28ClN3O4/c24-18-8-4-3-7-17(18)23(13-19(28)26-11-9-15(10-12-26)21(25)30)14-20(29)27(22(23)31)16-5-1-2-6-16/h3-4,7-8,15-16H,1-2,5-6,9-14H2,(H2,25,30)
• InChIKey: BYDRNMQCZZDSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-4-carboxamide
• 别名: 1-{[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.553562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4526598
• LogD (pH = 7.4): 1.4526601
• Log P: 1.4526601
• 摩尔折射率: 115.6527 cm^3
• 极化性: 45.081448 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.34
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 5