2-(4-{[3-(2-methylphenyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 357705
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: N1(CC(c2c(C)cccc2)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H27NO2/c1-17-5-2-3-7-21(17)19-6-4-12-22(16-19)15-18-8-10-20(11-9-18)24-14-13-23/h2-3,5,7-11,19,23H,4,6,12-16H2,1H3
• InChIKey: JUGTWVLCAMJDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-methylphenyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2-methylphenyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[3-(2-methylphenyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5513395
• LogD (pH = 7.4): 1.8572837
• Log P: 3.9294336
• 摩尔折射率: 99.106 cm^3
• 极化性: 38.45846 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.68
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6