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

• ChemBase编号: 684625
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(CN(C(=O)CCc2cnccc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-21(2)16-23(20(25)11-10-17-7-6-12-22-15-17)13-14-24(21)18-8-4-5-9-19(18)26-3/h4-9,12,15H,10-11,13-14,16H2,1-3H3
• InChIKey: VQBNPPYOVQMNCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6638699
• LogD (pH = 7.4): 2.754695
• Log P: 2.75602
• 摩尔折射率: 103.4941 cm^3
• 极化性: 39.734875 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: 2.71
• LOG S: -2.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5