1-[(3-methoxyphenyl)methyl]-4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]piperazin-2-one

• ChemBase编号: 601210
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCC1(C)CCC(=O)N1
• InChI: InChI=1S/C20H27N3O4/c1-20(8-6-17(24)21-20)9-7-18(25)23-11-10-22(19(26)14-23)13-15-4-3-5-16(12-15)27-2/h3-5,12H,6-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: LTQGUDHWJPTTHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[3-(2-methyl-5-oxo-2-pyrrolidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.205362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08152923
• LogD (pH = 7.4): -0.08152912
• Log P: -0.08152906
• 摩尔折射率: 100.5279 cm^3
• 极化性: 38.984272 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.54
• LOG S: -0.66
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5