N-{1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 707281
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: S(=O)(=O)(NC1CCN(C(=O)C(Cn2nccc2)C)CC1)C
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H22N4O3S/c1-11(10-17-7-3-6-14-17)13(18)16-8-4-12(5-9-16)15-21(2,19)20/h3,6-7,11-12,15H,4-5,8-10H2,1-2H3
• InChIKey: NSBWTURWWOSBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-methyl-3-(pyrazol-1-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1755737
• LogD (pH = 7.4): -1.1754696
• Log P: -1.1754391
• 摩尔折射率: 90.3621 cm^3
• 极化性: 31.421051 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.5
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4