1-(2-methyloxolane-2-carbonyl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 647697
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccc(cc1)C)C1(OCCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)C(=O)C1(C)CCCO1)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-14-4-6-15(7-5-14)25-19(17(22)23)9-11-20(12-10-19)16(21)18(2)8-3-13-24-18/h4-7H,3,8-13H2,1-2H3,(H,22,23)
• InChIKey: DXZZSPMPQODUTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8484662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50982386
• LogD (pH = 7.4): -1.0742276
• Log P: 2.165225
• 摩尔折射率: 91.8621 cm^3
• 极化性: 35.864117 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: 2.06
• LOG S: -3.49
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4