(2-ethoxy-5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 836008
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(CC(N(Cc2cc(c(cc2)OCC)CO)CC1)C)c1ccc(cc1)OC
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCN(CC1C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H30N2O3/c1-4-27-22-10-5-18(13-19(22)16-25)15-23-11-12-24(14-17(23)2)20-6-8-21(26-3)9-7-20/h5-10,13,17,25H,4,11-12,14-16H2,1-3H3
• InChIKey: PFOPRRVORIZMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1278343
• LogD (pH = 7.4): 2.8429897
• Log P: 3.343573
• 摩尔折射率: 110.059 cm^3
• 极化性: 42.240673 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.34
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7