3-(4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 494769
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(CC2)CCN2CCCCC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1ncc(c1)C1=CCN(CC1)CCN1CCCCC1
• InChI: InChI=1S/C19H30N4O2S/c24-26(25)13-6-19(16-26)23-15-18(14-20-23)17-4-9-22(10-5-17)12-11-21-7-2-1-3-8-21/h4,14-15,19H,1-3,5-13,16H2
• InChIKey: MSWFZLJLDZSQJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.967469
• LogD (pH = 7.4): -1.6865755
• Log P: 0.4273743
• 摩尔折射率: 117.0852 cm^3
• 极化性: 41.47423 Å^3
• 极化表面积: 58.44 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: 0.57
• LOG S: -1.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5