4-(3-methylphenoxy)-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 611941
• 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)(Oc2cc(ccc2)C)CC1)c1sccc1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C18H19NO4S/c1-13-4-2-5-14(12-13)23-18(17(21)22)7-9-19(10-8-18)16(20)15-6-3-11-24-15/h2-6,11-12H,7-10H2,1H3,(H,21,22)
• InChIKey: YAPCJPSHFZRXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-methylphenoxy)-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-methylphenoxy)-1-(2-thienylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.007242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5533525
• LogD (pH = 7.4): -0.09901877
• Log P: 3.0558827
• 摩尔折射率: 90.9695 cm^3
• 极化性: 34.748886 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: 2.87
• LOG S: -4.17
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4