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

• ChemBase编号: 857569
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)C1CC21CCC2)C(=O)O
• InChI: InChI=1S/C20H25NO4/c1-14-4-2-5-15(12-14)25-20(18(23)24)8-10-21(11-9-20)17(22)16-13-19(16)6-3-7-19/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,23,24)
• InChIKey: XXJWWMKXFHXCDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8126879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9465378
• LogD (pH = 7.4): -0.6200025
• Log P: 2.636532
• 摩尔折射率: 92.6308 cm^3
• 极化性: 36.261677 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: 3.16
• LOG S: -4.4
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4