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

• ChemBase编号: 383434
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: C(=O)(c1cscc1)N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)c1cscc1)C(=O)O
• InChI: InChI=1S/C18H19NO4S/c1-13-3-2-4-15(11-13)23-18(17(21)22)6-8-19(9-7-18)16(20)14-5-10-24-12-14/h2-5,10-12H,6-9H2,1H3,(H,21,22)
• InChIKey: GIUVBYHHZRFQOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.014223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4276091
• LogD (pH = 7.4): -0.2274136
• Log P: 2.9234433
• 摩尔折射率: 91.1854 cm^3
• 极化性: 34.74351 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: 2.67
• LOG S: -4.0
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4