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

• ChemBase编号: 670065
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CN(C(=O)CCC2CCN(CC2)C)C(C1)C)c1ccc(cc1)C
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-16-4-7-19(8-5-16)24-14-17(2)23(15-21(24)26)20(25)9-6-18-10-12-22(3)13-11-18/h4-5,7-8,17-18H,6,9-15H2,1-3H3
• InChIKey: OADIAJVYJHEXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.294402
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2981802
• LogD (pH = 7.4): 0.030492362
• Log P: 2.0716825
• 摩尔折射率: 104.1305 cm^3
• 极化性: 40.34706 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: 2.47
• LOG S: -3.92
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4