4-phenoxy-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 630874
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23NO4/c21-16(15-13-18(15)7-4-8-18)20-11-9-19(10-12-20,17(22)23)24-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,22,23)
• InChIKey: WFONIVDUZCFMSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.91

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.7384171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36135986
• LogD (pH = 7.4): -1.1665012
• Log P: 2.1231108
• 摩尔折射率: 87.5896 cm^3
• 极化性: 34.500957 Å^3
• 极化表面积: 66.84 Å^2