1-cyclopropyl-4-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 441608
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3c(OC)cccc3)CC2)C1)C1CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H27N3O3/c1-26-18-5-3-2-4-15(18)13-21-8-10-22(11-9-21)20(25)16-12-19(24)23(14-16)17-6-7-17/h2-5,16-17H,6-14H2,1H3
• InChIKey: FFPRCEGVAMSCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(2-methoxybenzyl)-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): -0.45743245
• LogD (pH = 7.4): 0.49587125
• Log P: 0.5426142
• 摩尔折射率: 99.1932 cm^3
• 极化性: 38.54781 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 0.66
• LOG S: -2.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5