4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 736848
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O4/c1-15-3-5-16(6-4-15)12-21-7-8-23(14-19(21)25)20(26)17-11-18(24)22(13-17)9-10-27-2/h3-6,17H,7-14H2,1-2H3
• InChIKey: YUBGRQUUAIRANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]carbonyl}-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19908491
• LogD (pH = 7.4): -0.19908486
• Log P: -0.19908486
• 摩尔折射率: 101.2846 cm^3
• 极化性: 38.925613 Å^3
• 极化表面积: 70.16 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: 0.11
• LOG S: -3.33
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6