4-(4-cyclopentylpiperazine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 825836
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(C(=O)N2CCN(CC2)C2CCCC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19-12-17(15-24(19)14-16-4-3-7-21-13-16)20(26)23-10-8-22(9-11-23)18-5-1-2-6-18/h3-4,7,13,17-18H,1-2,5-6,8-12,14-15H2
• InChIKey: FUGIUPJENKOUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentylpiperazine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-cyclopentylpiperazine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0930045
• LogD (pH = 7.4): -0.26794934
• Log P: 0.37175038
• 摩尔折射率: 99.7751 cm^3
• 极化性: 38.81092 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -0.97
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4