1-(3-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one

• ChemBase编号: 730064
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C19H27N3O2/c1-16-4-2-5-17(14-16)15-20-10-12-22(13-11-20)19(24)7-9-21-8-3-6-18(21)23/h2,4-5,14H,3,6-13,15H2,1H3
• InChIKey: XJCMTZPAAFEAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• 别名: 1-{3-[4-(3-methylbenzyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5825239
• LogD (pH = 7.4): 0.88571155
• Log P: 1.0844864
• 摩尔折射率: 95.2581 cm^3
• 极化性: 36.673626 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5