3-[methyl(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 490935
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2CCC(CC2)CCn2nccc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H28N4O3S/c1-19(16-6-12-25(23,24)14-16)13-17(22)20-9-3-15(4-10-20)5-11-21-8-2-7-18-21/h2,7-8,15-16H,3-6,9-14H2,1H3
• InChIKey: IHFZWGOGGTZKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[methyl(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)methyl(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1304001
• LogD (pH = 7.4): -0.8514137
• Log P: -0.84639585
• 摩尔折射率: 108.1597 cm^3
• 极化性: 38.330116 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.96
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6