4-(3-fluorophenoxy)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 544128
• 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)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)C1CC21CCC2)C(=O)O
• InChI: InChI=1S/C19H22FNO4/c20-13-3-1-4-14(11-13)25-19(17(23)24)7-9-21(10-8-19)16(22)15-12-18(15)5-2-6-18/h1,3-4,11,15H,2,5-10,12H2,(H,23,24)
• InChIKey: XQGWRPNICZOHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-(spiro[2.3]hex-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6620533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43027753
• LogD (pH = 7.4): -1.0545813
• Log P: 2.2658126
• 摩尔折射率: 87.806 cm^3
• 极化性: 34.22545 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: 2.8
• LOG S: -4.12
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4