N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 854157
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: c1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(CC1CCN(CC1)C1CCN(CC1)C)CC
• InChI: InChI=1S/C21H35N3O2S/c1-4-23(21(25)20-6-5-19(26-20)16-27-3)15-17-7-13-24(14-8-17)18-9-11-22(2)12-10-18/h5-6,17-18H,4,7-16H2,1-3H3
• InChIKey: QBNADIQWWGSYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2471378
• LogD (pH = 7.4): -0.92069787
• Log P: 1.8376284
• 摩尔折射率: 115.3165 cm^3
• 极化性: 44.151207 Å^3
• 极化表面积: 39.93 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: 1.32
• LOG S: -1.91
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5