4-phenoxy-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 852113
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(C1CC21CCCC2)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H25NO4/c22-17(16-14-19(16)8-4-5-9-19)21-12-10-20(11-13-21,18(23)24)25-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,23,24)
• InChIKey: GYWBKEOHRPEYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(spiro[2.4]hept-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6996775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76843685
• LogD (pH = 7.4): -0.7379749
• Log P: 2.5676794
• 摩尔折射率: 92.1906 cm^3
• 极化性: 36.337097 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: 3.26
• LOG S: -4.49
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4