N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)benzamide

• ChemBase编号: 832672
• 分子式: C22H35N3OS
• 平均质量: 389.5978
• 单一同位素质量: 389.25008376
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)c1ccc(SC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)SC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H35N3OS/c1-4-24(22(26)19-5-7-21(27-3)8-6-19)17-18-9-15-25(16-10-18)20-11-13-23(2)14-12-20/h5-8,18,20H,4,9-17H2,1-3H3
• InChIKey: HWZMQVSVTZLNRR-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}-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)benzamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4-(methylthio)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.31429
• LogD (pH = 7.4): 0.012150131
• Log P: 2.7704763
• 摩尔折射率: 118.1575 cm^3
• 极化性: 45.436077 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.71
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4