3-[({5-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 566059
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: S1(=O)(=O)CC(NCc2c(n(nc2)CCN2CCCCC2)C)CC1
• Canonical SMILES: Cc1c(CNC2CCS(=O)(=O)C2)cnn1CCN1CCCCC1
• InChI: InChI=1S/C16H28N4O2S/c1-14-15(11-17-16-5-10-23(21,22)13-16)12-18-20(14)9-8-19-6-3-2-4-7-19/h12,16-17H,2-11,13H2,1H3
• InChIKey: KDEWNFMGPKEWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({5-methyl-1-[2-(piperidin-1-yl)ethyl]pyrazol-4-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl){[5-methyl-1-(2-piperidin-1-ylethyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4253435
• LogD (pH = 7.4): -2.0922203
• Log P: -0.1918897
• 摩尔折射率: 104.0712 cm^3
• 极化性: 36.69299 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.08
• LOG S: -0.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6