1-(5-ethylthiophene-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 778001
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21NO4S/c1-2-16-12-14(13-25-16)17(21)20-10-8-19(9-11-20,18(22)23)24-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,22,23)
• InChIKey: QTPKKLQSWDIWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethylthiophene-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-ethylthiophene-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(5-ethyl-3-thienyl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9086514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9030889
• LogD (pH = 7.4): 0.29134867
• Log P: 3.5004513
• 摩尔折射率: 95.7245 cm^3
• 极化性: 36.57282 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.55
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5