4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 832060
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2cn(nc2)C)cc1)C1CC1
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-25-15-16(14-24-25)8-11-23-21(27)17-4-6-19(7-5-17)29-20-9-12-26(13-10-20)22(28)18-2-3-18/h4-7,14-15,18,20H,2-3,8-13H2,1H3,(H,23,27)
• InChIKey: HZAOKCFSSMYRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.059751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3642795
• LogD (pH = 7.4): 1.3643807
• Log P: 1.364382
• 摩尔折射率: 121.8888 cm^3
• 极化性: 42.0228 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -5.25
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7