3-{1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 544173
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H30N4O3S/c1-2-11-22-18(9-10-19-22)26(24,25)21-14-5-6-16(15-21)7-8-17(23)20-12-3-4-13-20/h9-10,16H,2-8,11-15H2,1H3
• InChIKey: ZYALSWIMULKIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2-propylpyrazol-3-ylsulfonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.253549
• LogD (pH = 7.4): 1.2535516
• Log P: 1.2535516
• 摩尔折射率: 112.0762 cm^3
• 极化性: 39.762875 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.08
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6