N-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 743619
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CCc2c([nH]nc2C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H24N4O3S/c1-10-13(11(2)16-15-10)4-5-14(19)18-8-6-12(7-9-18)17-22(3,20)21/h12,17H,4-9H2,1-3H3,(H,15,16)
• InChIKey: PJRRLSNROXDPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1472762
• LogD (pH = 7.4): -1.1439213
• Log P: -1.143849
• 摩尔折射率: 85.4374 cm^3
• 极化性: 33.09709 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 0.29
• LOG S: -3.15
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4