N-(2-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

• ChemBase编号: 570270
• 分子式: C14H25ClN4O2S
• 平均质量: 348.8919
• 单一同位素质量: 348.13867474
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCNS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)CCNS(=O)(=O)C)Cl)C
• InChI: InChI=1S/C14H25ClN4O2S/c1-11-13(14(15)18(2)17-11)10-19-8-4-5-12(9-19)6-7-16-22(3,20)21/h12,16H,4-10H2,1-3H3
• InChIKey: CRRQKMCEICAYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• 别名: N-(2-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.850309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7094496
• LogD (pH = 7.4): -0.09784955
• Log P: 0.22316077
• 摩尔折射率: 100.7471 cm^3
• 极化性: 35.304142 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5