5-methyl-1-(3-methylphenyl)-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 722101
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CN(C(=O)CCN2CCCCC2)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-16-7-6-8-18(13-16)23-14-17(2)22(15-20(23)25)19(24)9-12-21-10-4-3-5-11-21/h6-8,13,17H,3-5,9-12,14-15H2,1-2H3
• InChIKey: GXCOXSIAVJZNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-methylphenyl)-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(3-methylphenyl)-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one
• 别名: 5-methyl-1-(3-methylphenyl)-4-[3-(1-piperidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.290946
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3794981
• LogD (pH = 7.4): 0.07599601
• Log P: 1.930764
• 摩尔折射率: 99.4985 cm^3
• 极化性: 38.505447 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: 2.82
• LOG S: -4.11
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4