4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 524014
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(CN(Cc2ccc(cc2)O)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H24N2O2S/c21-9-5-17-13-19(11-15-1-3-18(22)4-2-15)7-8-20(17)12-16-6-10-23-14-16/h1-4,6,10,14,17,21-22H,5,7-9,11-13H2
• InChIKey: FIGVHFPHEIQLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}phenol
• 别名: 4-{[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• LogD (pH = 7.4): 1.5705013
• Log P: 2.214502
• 摩尔折射率: 95.178 cm^3
• 极化性: 36.844513 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.5095825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19990927

Provided by Chembridge

• Log P: 2.75
• LOG S: -1.36
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2