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

• ChemBase编号: 575351
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(c(n(nc1)C)C)CN1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-16-19(12-20-22(16)2)14-23-10-6-9-18(13-23)11-21-26(24,25)15-17-7-4-3-5-8-17/h3-5,7-8,12,18,21H,6,9-11,13-15H2,1-2H3
• InChIKey: ZSWAYGUCUJEFOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.615331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80175394
• LogD (pH = 7.4): 0.921372
• Log P: 1.4459469
• 摩尔折射率: 116.536 cm^3
• 极化性: 41.088512 Å^3
• 极化表面积: 67.23 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.73
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6