3-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 562295
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)S(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H28N4O4S/c1-20-13-16(12-19-20)26(23,24)21-8-6-14(7-9-21)4-5-17(22)18-11-15-3-2-10-25-15/h12-15H,2-11H2,1H3,(H,18,22)
• InChIKey: ZDICBKRXPAHVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(1-methylpyrazol-4-ylsulfonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.984644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0039108237
• LogD (pH = 7.4): -0.003907998
• Log P: -0.003907952
• 摩尔折射率: 109.4443 cm^3
• 极化性: 38.656918 Å^3
• 极化表面积: 93.53 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: -0.6
• LOG S: -2.8
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6