2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-methoxyphenol

• ChemBase编号: 356896
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO3/c1-26-19-6-2-5-18(20(19)24)21(25)23-13-3-4-16(14-23)8-7-15-9-11-17(22)12-10-15/h2,5-6,9-12,16,24H,3-4,7-8,13-14H2,1H3
• InChIKey: UHUKOYWJFBUTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-methoxyphenol
• IUPAC传统名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-methoxyphenol
• 别名: 2-({3-[2-(4-fluorophenyl)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): 4.840722
• LogD (pH = 7.4): 4.820673
• Log P: 4.840984
• 摩尔折射率: 99.5009 cm^3
• 极化性: 37.630142 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: 4.32
• LOG S: -5.5
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5