1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 700276
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CCc2ccncc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H25N3O2/c1-16-15-22(18-4-6-19(25-2)7-5-18)13-14-23(16)20(24)8-3-17-9-11-21-12-10-17/h4-7,9-12,16H,3,8,13-15H2,1-2H3
• InChIKey: CYLKPIHOZBEXIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3393385
• LogD (pH = 7.4): 2.473451
• Log P: 2.4754434
• 摩尔折射率: 98.8559 cm^3
• 极化性: 37.890274 Å^3
• 极化表面积: 45.67 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: 1.96
• LOG S: -2.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5