2-{4-[(4-methoxynaphthalen-1-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 818138
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(Cc2c3c(c(cc2)OC)cccc3)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C19H26N2O2/c1-20-10-11-21(14-16(20)9-12-22)13-15-7-8-19(23-2)18-6-4-3-5-17(15)18/h3-8,16,22H,9-14H2,1-2H3
• InChIKey: XMYKAWUZQOUJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxynaphthalen-1-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-methoxynaphthalen-1-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(4-methoxy-1-naphthyl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0040135
• LogD (pH = 7.4): 0.7034687
• Log P: 2.0231924
• 摩尔折射率: 94.3921 cm^3
• 极化性: 38.079155 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -1.06
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4