1-(4-methylphenyl)-4-[3-(pyrrolidin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 563534
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)CN(C(=O)CCN2CCCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCN1CCCC1
• InChI: InChI=1S/C18H25N3O2/c1-15-4-6-16(7-5-15)21-13-12-20(14-18(21)23)17(22)8-11-19-9-2-3-10-19/h4-7H,2-3,8-14H2,1H3
• InChIKey: UQABTQUBJPLYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[3-(pyrrolidin-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[3-(pyrrolidin-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[3-(1-pyrrolidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305999
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3070223
• LogD (pH = 7.4): -0.99694777
• Log P: 1.0696203
• 摩尔折射率: 90.4787 cm^3
• 极化性: 34.82233 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4