3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 635384
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H21NO4S/c1-25-12-16-7-8-17(24-16)18(21)20-9-3-6-15(11-20)13-4-2-5-14(10-13)19(22)23/h2,4-5,7-8,10,15H,3,6,9,11-12H2,1H3,(H,22,23)
• InChIKey: UBCRSNXXNCPKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)benzoic acid
• 别名: 3-(1-{5-[(methylthio)methyl]-2-furoyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5031359
• LogD (pH = 7.4): -0.16177294
• Log P: 2.9733331
• 摩尔折射率: 98.8125 cm^3
• 极化性: 37.19474 Å^3
• 极化表面积: 70.75 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: 2.99
• LOG S: -4.37
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5