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

• ChemBase编号: 534865
• 分子式: C17H16FNO4S
• 平均质量: 349.3766432
• 单一同位素质量: 349.07840722
• SMILES: C(=O)(c1cscc1)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)c1cscc1)C(=O)O
• InChI: InChI=1S/C17H16FNO4S/c18-13-2-1-3-14(10-13)23-17(16(21)22)5-7-19(8-6-17)15(20)12-4-9-24-11-12/h1-4,9-11H,5-8H2,(H,21,22)
• InChIKey: LYEXXGUHSDAGID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.87551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9234114
• LogD (pH = 7.4): -0.67334956
• Log P: 2.552724
• 摩尔折射率: 86.3606 cm^3
• 极化性: 32.74023 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: 2.31
• LOG S: -3.72
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4