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

• ChemBase编号: 677828
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H24FNO3/c1-26-19-10-4-8-17(20(19)24)21(25)23-13-5-6-15(14-23)11-12-16-7-2-3-9-18(16)22/h2-4,7-10,15,24H,5-6,11-14H2,1H3
• InChIKey: RARYAXLOAYUYLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.5

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.716212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.840722
• LogD (pH = 7.4): 4.820673
• Log P: 4.840984
• 摩尔折射率: 99.5009 cm^3
• 极化性: 37.63187 Å^3
• 极化表面积: 49.77 Å^2