1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-phenylpropan-1-one

• ChemBase编号: 759055
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C(=O)(N1CCN(CC2CC2)CC1)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C24H30N2O2/c1-28-22-11-9-21(10-12-22)23(20-5-3-2-4-6-20)17-24(27)26-15-13-25(14-16-26)18-19-7-8-19/h2-6,9-12,19,23H,7-8,13-18H2,1H3
• InChIKey: ZDMKAQDTUKJHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-phenylpropan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-phenylpropan-1-one
• 别名: 1-(cyclopropylmethyl)-4-[3-(4-methoxyphenyl)-3-phenylpropanoyl]piperazine

理论计算性质

Provided by Chembridge

• Log P: 4.06
• LOG S: -3.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 112.6811 cm^3
• 极化性: 43.989594 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3382242
• LogD (pH = 7.4): 3.0620687
• Log P: 3.5868208