4-(2-fluorophenoxy)-1-(1-hydroxycyclopentanecarbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 753069
• 分子式: C18H22FNO5
• 平均质量: 351.3693832
• 单一同位素质量: 351.14820103
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(C(=O)C2(O)CCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(O)CCCC1)Oc1ccccc1F
• InChI: InChI=1S/C18H22FNO5/c19-13-5-1-2-6-14(13)25-18(16(22)23)9-11-20(12-10-18)15(21)17(24)7-3-4-8-17/h1-2,5-6,24H,3-4,7-12H2,(H,22,23)
• InChIKey: LKKGVCQCIWIQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-(1-hydroxycyclopentanecarbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluorophenoxy)-1-(1-hydroxycyclopentanecarbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluorophenoxy)-1-[(1-hydroxycyclopentyl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7139435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.101627246
• LogD (pH = 7.4): -1.6160953
• Log P: 1.6837084
• 摩尔折射率: 86.7395 cm^3
• 极化性: 33.782692 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.09
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4