1-(4-methoxyphenyl)-2,2-dimethyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine

• ChemBase编号: 688570
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H26N2O3S/c1-20(2)14-21(19(23)18-10-9-17(25-18)13-26-4)11-12-22(20)15-5-7-16(24-3)8-6-15/h5-10H,11-14H2,1-4H3
• InChIKey: VPAMDDJIRSMMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-{5-[(methylthio)methyl]-2-furoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2305806
• LogD (pH = 7.4): 3.2441518
• Log P: 3.2443275
• 摩尔折射率: 106.9165 cm^3
• 极化性: 40.350204 Å^3
• 极化表面积: 45.92 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.31
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5