3-(4-methoxyphenyl)-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]prop-2-yn-1-one

• ChemBase编号: 782091
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(#Cc1ccc(cc1)OC)C(=O)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)C#CC(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H21N3O2/c1-16-15-21-10-9-19(16)22-11-13-23(14-12-22)20(24)8-5-17-3-6-18(25-2)7-4-17/h3-4,6-7,9-10,15H,11-14H2,1-2H3
• InChIKey: FMFFOFANBNBGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]prop-2-yn-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]prop-2-yn-1-one
• 别名: 1-[3-(4-methoxyphenyl)-2-propynoyl]-4-(3-methyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6844866
• LogD (pH = 7.4): 1.7460971
• Log P: 2.6689308
• 摩尔折射率: 95.96 cm^3
• 极化性: 36.70214 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.35
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3