2-(2-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 465640
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N(Cc1c(OCCO)cccc1)(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: OCCOc1ccccc1CN(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C23H32N2O2/c1-24-14-12-22(13-15-24)25(16-11-20-7-3-2-4-8-20)19-21-9-5-6-10-23(21)27-18-17-26/h2-10,22,26H,11-19H2,1H3
• InChIKey: PKTUNPJROCFWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8568125
• LogD (pH = 7.4): 0.5715075
• Log P: 3.1068099
• 摩尔折射率: 112.1749 cm^3
• 极化性: 43.75295 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9