2-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methoxyphenol

• ChemBase编号: 394432
• 分子式: C21H23F2NO3
• 平均质量: 375.4090264
• 单一同位素质量: 375.16460004
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H23F2NO3/c1-27-19-9-2-6-16(20(19)25)21(26)24-12-4-5-14(13-24)10-11-15-17(22)7-3-8-18(15)23/h2-3,6-9,14,25H,4-5,10-13H2,1H3
• InChIKey: NIPAZIZWCLLNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methoxyphenol
• IUPAC传统名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methoxyphenol
• 别名: 2-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.716212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9834237
• LogD (pH = 7.4): 4.963375
• Log P: 4.983686
• 摩尔折射率: 99.7173 cm^3
• 极化性: 37.346565 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.7
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5