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

• ChemBase编号: 424700
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(C(=O)N(CC1)Cc1ccc(cc1)C)C)C(=O)CCc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c1-16-5-7-19(8-6-16)15-23-12-13-24(17(2)21(23)26)20(25)10-9-18-4-3-11-22-14-18/h3-8,11,14,17H,9-10,12-13,15H2,1-2H3
• InChIKey: PKINJPFVKHBMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(4-methylphenyl)methyl]-4-[3-(pyridin-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(4-methylphenyl)methyl]-4-[3-(pyridin-3-yl)propanoyl]piperazin-2-one
• 别名: 3-methyl-1-(4-methylbenzyl)-4-(3-pyridin-3-ylpropanoyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1399148
• LogD (pH = 7.4): 2.2305043
• Log P: 2.2318265
• 摩尔折射率: 101.3042 cm^3
• 极化性: 39.04528 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.98
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5