{4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 484884
• 分子式: C16H25ClN2O3
• 平均质量: 328.8343
• 单一同位素质量: 328.15537035
• SMILES: c1(c(cc(c(c1)OCC)OC)Cl)CN1CC(N(CC1)C)CO
• Canonical SMILES: CCOc1cc(CN2CCN(C(C2)CO)C)c(cc1OC)Cl
• InChI: InChI=1S/C16H25ClN2O3/c1-4-22-16-7-12(14(17)8-15(16)21-3)9-19-6-5-18(2)13(10-19)11-20/h7-8,13,20H,4-6,9-11H2,1-3H3
• InChIKey: JUDDLRVKSIXXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: [4-(2-chloro-5-ethoxy-4-methoxybenzyl)-1-methylpiperazin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.072546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5373477
• LogD (pH = 7.4): 1.2018244
• Log P: 1.7769374
• 摩尔折射率: 89.0931 cm^3
• 极化性: 34.91492 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 2.09
• LOG S: -2.38
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6