1-(3,5-dimethylphenyl)-4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 385879
• 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)CCC2CN(CCC2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H31N3O2/c1-16-11-17(2)13-19(12-16)24-10-9-23(15-21(24)26)20(25)7-6-18-5-4-8-22(3)14-18/h11-13,18H,4-10,14-15H2,1-3H3
• InChIKey: BRZSEGUJSJWSLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302344
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99719787
• LogD (pH = 7.4): 0.5518659
• Log P: 2.2464826
• 摩尔折射率: 104.6759 cm^3
• 极化性: 40.27002 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: 2.6
• LOG S: -4.03
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4