2-chloro-4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol

• ChemBase编号: 509506
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H25ClN2O3/c1-14-2-4-17(25-14)13-22-8-7-21(12-16(22)6-9-23)11-15-3-5-19(24)18(20)10-15/h2-5,10,16,23-24H,6-9,11-13H2,1H3
• InChIKey: WSDBOLBJULVQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol
• 别名: 2-chloro-4-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.166961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22011213
• LogD (pH = 7.4): 1.8379215
• Log P: 1.9438086
• 摩尔折射率: 100.4176 cm^3
• 极化性: 38.719513 Å^3
• 极化表面积: 60.08 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: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -1.47
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6