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

• ChemBase编号: 592015
• 分子式: C17H16FNO4S
• 平均质量: 349.3766432
• 单一同位素质量: 349.07840722
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1)c1sccc1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C17H16FNO4S/c18-12-3-1-4-13(11-12)23-17(16(21)22)6-8-19(9-7-17)15(20)14-5-2-10-24-14/h1-5,10-11H,6-9H2,(H,21,22)
• InChIKey: PBTGQYSGEQYGEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8690069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0495812
• LogD (pH = 7.4): -0.5441646
• Log P: 2.6851633
• 摩尔折射率: 86.1447 cm^3
• 极化性: 32.74545 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: 2.51
• LOG S: -3.89
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4