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

• ChemBase编号: 351317
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: C(=O)(N(Cc1cn(nc1)C)C(C)C)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C24H32N4O3/c1-17(2)28(16-18-14-25-26(3)15-18)24(30)20-6-8-21(9-7-20)31-22-10-12-27(13-11-22)23(29)19-4-5-19/h6-9,14-15,17,19,22H,4-5,10-13,16H2,1-3H3
• InChIKey: AJLZFZOAKZNHAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.072699
• LogD (pH = 7.4): 2.0727787
• Log P: 2.07278
• 摩尔折射率: 131.1979 cm^3
• 极化性: 45.696293 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.98
• LOG S: -3.77
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6