1-[(5-acetylthiophen-3-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 516001
• 分子式: C19H20FNO4S
• 平均质量: 377.4298032
• 单一同位素质量: 377.10970735
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1csc(c1)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H20FNO4S/c1-13(22)17-9-14(12-26-17)11-21-7-5-19(6-8-21,18(23)24)25-16-4-2-3-15(20)10-16/h2-4,9-10,12H,5-8,11H2,1H3,(H,23,24)
• InChIKey: RCEQSBGUAXCZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-acetylthiophen-3-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-acetylthiophen-3-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-acetyl-3-thienyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4594207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2145516
• LogD (pH = 7.4): -0.13392837
• Log P: 0.21333821
• 摩尔折射率: 96.2184 cm^3
• 极化性: 36.946148 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.19
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6