2-chloro-6-methoxy-4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 330844
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: c1(c(cc(cc1OC)CN1CCN(CC1)CCOc1ccccc1)Cl)O
• Canonical SMILES: COc1cc(CN2CCN(CC2)CCOc2ccccc2)cc(c1O)Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-25-19-14-16(13-18(21)20(19)24)15-23-9-7-22(8-10-23)11-12-26-17-5-3-2-4-6-17/h2-6,13-14,24H,7-12,15H2,1H3
• InChIKey: VRBRYHKGPJIGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}phenol
• 别名: 2-chloro-6-methoxy-4-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.549794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3417647
• LogD (pH = 7.4): 3.0212371
• Log P: 3.241799
• 摩尔折射率: 104.4519 cm^3
• 极化性: 40.821598 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.08
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7