4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 464168
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-14-15(2)18(26-3)7-6-16(14)13-23-11-8-21-20(25)17(23)12-19(24)22-9-4-5-10-22/h6-7,17H,4-5,8-13H2,1-3H3,(H,21,25)
• InChIKey: XPOBRIFEOIVHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(4-methoxy-2,3-dimethylbenzyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.119724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3980352
• LogD (pH = 7.4): 1.4232529
• Log P: 1.4801652
• 摩尔折射率: 101.6667 cm^3
• 极化性: 39.12059 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5