N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 762829
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)CC(N(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)N1CCN(CC1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H27N3O3S/c1-3-21(17-8-13-25(23,24)14-17)18(22)15-4-6-16(7-5-15)20-11-9-19(2)10-12-20/h4-7,17H,3,8-14H2,1-2H3
• InChIKey: UAIANHUFGWWHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-4-(4-methyl-1-piperazinyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8785996
• LogD (pH = 7.4): -0.1564707
• Log P: 0.36329326
• 摩尔折射率: 100.7081 cm^3
• 极化性: 38.814064 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.95
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4