1-[(4-acetylphenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 330201
• 分子式: C21H22FNO4
• 平均质量: 371.4020832
• 单一同位素质量: 371.15328641
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(CC1)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1ccc(cc1)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H22FNO4/c1-15(24)17-7-5-16(6-8-17)14-23-11-9-21(10-12-23,20(25)26)27-19-4-2-3-18(22)13-19/h2-8,13H,9-12,14H2,1H3,(H,25,26)
• InChIKey: AFHGETPTMBULGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-acetylphenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-acetylphenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(4-acetylbenzyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1395772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25015864
• LogD (pH = 7.4): 0.091305114
• Log P: 0.24862377
• 摩尔折射率: 99.3285 cm^3
• 极化性: 38.21043 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.51
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6