1-cyclopentyl-4-[4-(4-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 586815
• 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(c3nccc(c3)C)CC2)C1)C1CCCC1
• Canonical SMILES: Cc1ccnc(c1)N1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-6-7-21-18(12-15)22-8-10-23(11-9-22)20(26)16-13-19(25)24(14-16)17-4-2-3-5-17/h6-7,12,16-17H,2-5,8-11,13-14H2,1H3
• InChIKey: DIJCGRZRLHRMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(4-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(4-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[4-(4-methyl-2-pyridinyl)-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): 0.35336322
• LogD (pH = 7.4): 1.4398973
• Log P: 1.6462764
• 摩尔折射率: 101.0157 cm^3
• 极化性: 38.355648 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3