N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 397855
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCc3c(nn(c3)C)C)cccc2)CC1)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H26N4O4S/c1-14-15(13-22(2)21-14)12-20-19(24)17-6-4-5-7-18(17)27-16-8-10-23(11-9-16)28(3,25)26/h4-7,13,16H,8-12H2,1-3H3,(H,20,24)
• InChIKey: XDPJWINOQQUOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.998531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0783745
• LogD (pH = 7.4): -0.077675484
• Log P: -0.07766647
• 摩尔折射率: 117.9271 cm^3
• 极化性: 41.29413 Å^3
• 极化表面积: 93.53 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: 7
• 质子供体: 1
• Log P: 0.55
• LOG S: -5.03
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5