4-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 632012
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C20H22FNO3/c1-14-11-16(8-9-18(14)23)20(24)22-10-4-5-15(12-22)13-25-19-7-3-2-6-17(19)21/h2-3,6-9,11,15,23H,4-5,10,12-13H2,1H3
• InChIKey: ZEUGLLZPAUOCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 4-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 4-({3-[(2-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.828786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7779622
• LogD (pH = 7.4): 3.7623763
• Log P: 3.7781649
• 摩尔折射率: 94.8717 cm^3
• 极化性: 35.79126 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.74
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4