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

• ChemBase编号: 833103
• 分子式: C25H25NO4S
• 平均质量: 435.5353
• 单一同位素质量: 435.15042929
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H25NO4S/c1-31-17-22-13-14-23(30-22)25(28)26-15-5-6-19(16-26)24(27)18-9-11-21(12-10-18)29-20-7-3-2-4-8-20/h2-4,7-14,19H,5-6,15-17H2,1H3
• InChIKey: OBQIWFVGZKKBGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.497072
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.450152
• LogD (pH = 7.4): 4.450152
• Log P: 4.450152
• 摩尔折射率: 123.1335 cm^3
• 极化性: 47.067608 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -6.22
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6