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

• ChemBase编号: 327404
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(CN(Cc2c3c(c(cc2)OC)cccc3)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C21H30N2O2/c1-16(2)23-12-11-22(15-18(23)10-13-24)14-17-8-9-21(25-3)20-7-5-4-6-19(17)20/h4-9,16,18,24H,10-15H2,1-3H3
• InChIKey: FJFJVLYBTMEOOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43273896
• LogD (pH = 7.4): 1.1386123
• Log P: 2.7965755
• 摩尔折射率: 103.5595 cm^3
• 极化性: 41.772476 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -1.57
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4