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

• ChemBase编号: 790909
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: N1(CC(CCc2c(C)cccc2)CCC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C18H29NO2/c1-16-5-2-3-7-18(16)9-8-17-6-4-10-19(15-17)11-13-21-14-12-20/h2-3,5,7,17,20H,4,6,8-15H2,1H3
• InChIKey: YNKDPVZXAKANAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1308365
• LogD (pH = 7.4): 1.2773951
• Log P: 3.2047937
• 摩尔折射率: 88.2757 cm^3
• 极化性: 34.393986 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.12
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8