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

• ChemBase编号: 581190
• 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)(Oc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1ccsc1)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C17H16FNO4S/c18-13-3-1-2-4-14(13)23-17(16(21)22)6-8-19(9-7-17)15(20)12-5-10-24-11-12/h1-5,10-11H,6-9H2,(H,21,22)
• InChIKey: SJDJBIAPBSMJRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8832407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93086714
• LogD (pH = 7.4): -0.6694472
• Log P: 2.552724
• 摩尔折射率: 86.3606 cm^3
• 极化性: 32.74054 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: 2.21
• LOG S: -3.63
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4