1-(2,6-dimethylpyridin-4-yl)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine

• ChemBase编号: 622155
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-10-15(11-14(2)19-13)20-6-8-21(9-7-20)18(22)17-5-4-16(23-17)12-24-3/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: RCVZWPSUGHWOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-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): -0.16148841
• LogD (pH = 7.4): 0.1378423
• Log P: 1.7499151
• 摩尔折射率: 98.4224 cm^3
• 极化性: 36.781826 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4