3-{4-[1-(2-methoxyphenyl)-3-phenylprop-2-yn-1-yl]piperazin-1-yl}propanamide

• ChemBase编号: 678114
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(#Cc1ccccc1)C(N1CCN(CCC(=O)N)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(N1CCN(CC1)CCC(=O)N)C#Cc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-22-10-6-5-9-20(22)21(12-11-19-7-3-2-4-8-19)26-17-15-25(16-18-26)14-13-23(24)27/h2-10,21H,13-18H2,1H3,(H2,24,27)
• InChIKey: MPDHMZCIQAADJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(2-methoxyphenyl)-3-phenylprop-2-yn-1-yl]piperazin-1-yl}propanamide
• IUPAC传统名: 3-{4-[1-(2-methoxyphenyl)-3-phenylprop-2-yn-1-yl]piperazin-1-yl}propanamide
• 别名: 3-{4-[1-(2-methoxyphenyl)-3-phenylprop-2-yn-1-yl]piperazin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.925087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2662351
• LogD (pH = 7.4): 2.0342402
• Log P: 2.7702286
• 摩尔折射率: 109.6349 cm^3
• 极化性: 43.29018 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.34
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8