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

• ChemBase编号: 646625
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccc(cc1)C)c1sccc1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)C(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C18H19NO4S/c1-13-4-6-14(7-5-13)23-18(17(21)22)8-10-19(11-9-18)16(20)15-3-2-12-24-15/h2-7,12H,8-11H2,1H3,(H,21,22)
• InChIKey: BSETXNWFJPXJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylphenoxy)-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methylphenoxy)-1-(2-thienylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 90.9695 cm^3
• 极化性: 34.748264 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
• Acid pKa: 4.0024858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5487869
• LogD (pH = 7.4): -0.10176003
• Log P: 3.0558827

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: 2.87
• LOG S: -4.17