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

• ChemBase编号: 618282
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)CN2CCCC2)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)CN1CCCC1
• InChI: InChI=1S/C18H25N3O2/c1-15-5-4-6-16(11-15)12-20-9-10-21(14-18(20)23)17(22)13-19-7-2-3-8-19/h4-6,11H,2-3,7-10,12-14H2,1H3
• InChIKey: DQYLVCBGRZLCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.415157
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1097792
• LogD (pH = 7.4): 0.5348064
• Log P: 0.8991221
• 摩尔折射率: 90.6143 cm^3
• 极化性: 34.83244 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: 1.73
• LOG S: -2.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4