4-(2-fluorophenoxy)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 756970
• 分子式: C19H22FNO4
• 平均质量: 347.3806832
• 单一同位素质量: 347.15328641
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H22FNO4/c20-14-4-1-2-5-15(14)25-19(17(23)24)8-10-21(11-9-19)16(22)13-12-18(13)6-3-7-18/h1-2,4-5,13H,3,6-12H2,(H,23,24)
• InChIKey: CLNJMTZTROWBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluorophenoxy)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(2-fluorophenoxy)-1-(spiro[2.3]hex-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6699727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43792737
• LogD (pH = 7.4): -1.0515383
• Log P: 2.2658126
• 摩尔折射率: 87.806 cm^3
• 极化性: 34.22576 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.04
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4