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

• ChemBase编号: 403119
• 分子式: C18H23ClN2O2S
• 平均质量: 366.90542
• 单一同位素质量: 366.11687667
• SMILES: N1(C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C18H23ClN2O2S/c19-15-3-4-18(23)14(10-15)11-20-6-7-21(16(12-20)5-8-22)13-17-2-1-9-24-17/h1-4,9-10,16,22-23H,5-8,11-13H2
• InChIKey: KLFVBUHQWMPIFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.543444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.538443
• LogD (pH = 7.4): 2.2282574
• Log P: 2.4968584
• 摩尔折射率: 99.7669 cm^3
• 极化性: 38.71527 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: 3.71
• LOG S: -1.9
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6