2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 321160
• 分子式: C16H25NO
• 平均质量: 247.3758
• 单一同位素质量: 247.19361443
• SMILES: N1(CC(CCc2c(C)cccc2)CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C16H25NO/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-17(13-15)11-12-18/h2-3,5,7,15,18H,4,6,8-13H2,1H3
• InChIKey: RWMFXSGNSHJGOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593246
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.13068601
• LogD (pH = 7.4): 1.1625149
• Log P: 3.251769
• 摩尔折射率: 77.2322 cm^3
• 极化性: 30.037195 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.4
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5