2-(4-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 365600
• 分子式: C26H38N2O2
• 平均质量: 410.59212
• 单一同位素质量: 410.29332847
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(Cc2ccc(cc2)OCCO)CC)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C26H38N2O2/c1-3-27(20-23-8-10-26(11-9-23)30-19-18-29)21-24-12-15-28(16-13-24)17-14-25-7-5-4-6-22(25)2/h4-11,24,29H,3,12-21H2,1-2H3
• InChIKey: SJJRXLYTMXSKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(4-{[ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2645643
• LogD (pH = 7.4): 0.16095555
• Log P: 4.4376397
• 摩尔折射率: 126.7827 cm^3
• 极化性: 49.210434 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -3.68
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10