2-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 365192
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C24H34N2O4/c1-19-15-21(5-8-24(19)29-2)17-26-11-10-25(18-22(26)9-12-27)16-20-3-6-23(7-4-20)30-14-13-28/h3-8,15,22,27-28H,9-14,16-18H2,1-2H3
• InChIKey: QQKUTCVISAMSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-[4-[4-(2-hydroxyethoxy)benzyl]-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24069655
• LogD (pH = 7.4): 1.5338212
• Log P: 2.423837
• 摩尔折射率: 120.3512 cm^3
• 极化性: 46.8548 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -1.34
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9