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

• ChemBase编号: 856263
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCc2ncccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1C)c1ccccc1C)CCc1ccccn1
• InChI: InChI=1S/C20H25N3O/c1-16-7-3-4-9-19(16)22-13-14-23(17(2)15-22)20(24)11-10-18-8-5-6-12-21-18/h3-9,12,17H,10-11,13-15H2,1-2H3
• InChIKey: OWOVGSIEZLEWOU-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-2-yl)propan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 2-methyl-4-(2-methylphenyl)-1-[3-(2-pyridinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.965802
• LogD (pH = 7.4): 3.019729
• Log P: 3.020452
• 摩尔折射率: 97.0101 cm^3
• 极化性: 37.14823 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