1-tert-butyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 495055
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC(C(=O)N2CCN(CC2)CCOc2ccccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-21(2,3)24-16-17(15-19(24)25)20(26)23-11-9-22(10-12-23)13-14-27-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3
• InChIKey: BPVBMOTUPKNITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[4-(2-phenoxyethyl)-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): 0.0050284127
• LogD (pH = 7.4): 1.1329627
• Log P: 1.2082571
• 摩尔折射率: 105.264 cm^3
• 极化性: 41.116776 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6