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

• ChemBase编号: 605950
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCc2ccncc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C20H25N3O/c1-16-5-3-4-6-19(16)22-13-14-23(17(2)15-22)20(24)8-7-18-9-11-21-12-10-18/h3-6,9-12,17H,7-8,13-15H2,1-2H3
• InChIKey: XASGHGOKJPUSPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0214798
• LogD (pH = 7.4): 3.1446872
• Log P: 3.146536
• 摩尔折射率: 97.4339 cm^3
• 极化性: 37.147587 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.49
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4