1-cyclopentyl-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 366110
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3ccncc3)CC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H28N4O2/c25-19-13-17(15-24(19)18-3-1-2-4-18)20(26)23-11-9-22(10-12-23)14-16-5-7-21-8-6-16/h5-8,17-18H,1-4,9-15H2
• InChIKey: HLIHXDQMPXCUOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62840724
• LogD (pH = 7.4): 0.3251432
• Log P: 0.37175038
• 摩尔折射率: 99.7751 cm^3
• 极化性: 38.810734 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: 0.38
• LOG S: -0.82
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4