2-{4-[1-(2-methoxyphenyl)piperidin-4-yl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 374902
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(CC(N(CC1)C)CCO)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: OCCC1CN(CCN1C)C1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C19H31N3O2/c1-20-12-13-22(15-17(20)9-14-23)16-7-10-21(11-8-16)18-5-3-4-6-19(18)24-2/h3-6,16-17,23H,7-15H2,1-2H3
• InChIKey: JXKIFYCKVNLYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9165995
• LogD (pH = 7.4): -0.2710185
• Log P: 1.2271689
• 摩尔折射率: 99.2789 cm^3
• 极化性: 38.303158 Å^3
• 极化表面积: 39.18 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: 1.01
• LOG S: -1.74
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4