3-(3-fluoro-4-methoxybenzoyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine

• ChemBase编号: 645502
• 分子式: C20H22FNO4S
• 平均质量: 391.4563832
• 单一同位素质量: 391.12535741
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H22FNO4S/c1-25-17-7-5-13(10-16(17)21)19(23)14-4-3-9-22(11-14)20(24)18-8-6-15(26-18)12-27-2/h5-8,10,14H,3-4,9,11-12H2,1-2H3
• InChIKey: GIDJQIGKOLYMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• 别名: (3-fluoro-4-methoxyphenyl)(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.349041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9348953
• LogD (pH = 7.4): 2.9348953
• Log P: 2.9348953
• 摩尔折射率: 103.5723 cm^3
• 极化性: 38.985363 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.79
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4