3-(1-methyl-1H-imidazole-2-carbonyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine

• ChemBase编号: 696652
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)C2CN(C(=O)c3oc(cc3)CSC)CCC2)n(ccn1)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H21N3O3S/c1-19-9-7-18-16(19)15(21)12-4-3-8-20(10-12)17(22)14-6-5-13(23-14)11-24-2/h5-7,9,12H,3-4,8,10-11H2,1-2H3
• InChIKey: NDESFQLJHQAHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.688867
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4164245
• LogD (pH = 7.4): 1.4324071
• Log P: 1.4326155
• 摩尔折射率: 94.2214 cm^3
• 极化性: 35.374218 Å^3
• 极化表面积: 68.34 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: 0
• Log P: 0.73
• LOG S: -2.36
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5