3-[methyl({3-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 361461
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N2CCN(c3ncccc3C)CC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCC(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C18H28N4O3S/c1-15-4-3-7-19-18(15)22-11-9-21(10-12-22)17(23)5-8-20(2)16-6-13-26(24,25)14-16/h3-4,7,16H,5-6,8-14H2,1-2H3
• InChIKey: GPJKJEZCWGHAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({3-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[methyl({3-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)methyl{3-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.780518
• LogD (pH = 7.4): -0.32721397
• Log P: -0.045895077
• 摩尔折射率: 102.6851 cm^3
• 极化性: 39.91369 Å^3
• 极化表面积: 73.82 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: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.87
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5