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

• ChemBase编号: 656623
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(CN(Cc2c3c(ccc2OC)cccc3)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C24H35N3O2/c1-25-12-9-20(10-13-25)27-15-14-26(17-21(27)11-16-28)18-23-22-6-4-3-5-19(22)7-8-24(23)29-2/h3-8,20-21,28H,9-18H2,1-2H3
• InChIKey: IQKAIMIICRKBCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7314079
• LogD (pH = 7.4): -0.5067723
• Log P: 2.0499985
• 摩尔折射率: 119.8432 cm^3
• 极化性: 48.087265 Å^3
• 极化表面积: 39.18 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: 2.88
• LOG S: -1.08
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5