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

• ChemBase编号: 402559
• 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)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C18H23ClN2O2S/c19-16-1-2-18(23)15(9-16)11-20-5-6-21(17(12-20)3-7-22)10-14-4-8-24-13-14/h1-2,4,8-9,13,17,22-23H,3,5-7,10-12H2
• InChIKey: KWGFZTLZRRXPQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5273695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50192595
• LogD (pH = 7.4): 2.1729102
• Log P: 2.4045987
• 摩尔折射率: 99.9828 cm^3
• 极化性: 38.712666 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: -1.82
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6