1-(2-methyloxolane-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 527329
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)C1(OCCC1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(C)CCCO1)Oc1ccccc1
• InChI: InChI=1S/C18H23NO5/c1-17(8-5-13-23-17)15(20)19-11-9-18(10-12-19,16(21)22)24-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,21,22)
• InChIKey: PVQNMOFZZIHQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxolane-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methyloxolane-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2-methyltetrahydrofuran-2-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7811692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.068581514
• LogD (pH = 7.4): -1.6191257
• Log P: 1.6518036
• 摩尔折射率: 86.8209 cm^3
• 极化性: 34.106304 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.0
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4