2-ethoxy-4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenol

• ChemBase编号: 485532
• 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(c(cc2)O)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C25H36N2O4/c1-5-31-25-14-20(6-8-23(25)29)15-26-11-12-27(22(17-26)10-13-28)16-21-7-9-24(30-4)19(3)18(21)2/h6-9,14,22,28-29H,5,10-13,15-17H2,1-4H3
• InChIKey: XYSOBJFHFCBAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenol
• 别名: 2-ethoxy-4-{[3-(2-hydroxyethyl)-4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.926502
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.957558
• LogD (pH = 7.4): 2.7281814
• Log P: 3.5522566
• 摩尔折射率: 125.8296 cm^3
• 极化性: 48.605873 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.3
• LOG S: -1.85
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6