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

• ChemBase编号: 477352
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc(OCCO)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C25H36N2O4/c1-19-20(2)25(30-3)8-7-22(19)17-27-11-10-26(18-23(27)9-12-28)16-21-5-4-6-24(15-21)31-14-13-29/h4-8,15,23,28-29H,9-14,16-18H2,1-3H3
• InChIKey: CZOIACHOGKVWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-[4-[3-(2-hydroxyethoxy)benzyl]-1-(4-methoxy-2,3-dimethylbenzyl)-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): 0.15853103
• LogD (pH = 7.4): 1.9258958
• Log P: 2.9372582
• 摩尔折射率: 125.3924 cm^3
• 极化性: 48.6201 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: 3.64
• LOG S: -1.48
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9