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

• ChemBase编号: 580612
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccc(c1)O
• InChI: InChI=1S/C18H24N2O2S/c21-9-6-16-13-19(12-15-3-1-4-17(22)11-15)7-8-20(16)14-18-5-2-10-23-18/h1-5,10-11,16,21-22H,6-9,12-14H2
• InChIKey: UQDXFNAOYIBGLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.444044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12716085
• LogD (pH = 7.4): 1.6430314
• Log P: 2.3189642
• 摩尔折射率: 94.9621 cm^3
• 极化性: 36.8472 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -0.88
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6