4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]benzamide

• ChemBase编号: 491220
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H32N4O3/c1-16-14-18(3)28(26-16)15-17(2)25-23(29)19-6-8-21(9-7-19)31-22-10-12-27(13-11-22)24(30)20-4-5-20/h6-9,14,17,20,22H,4-5,10-13,15H2,1-3H3,(H,25,29)
• InChIKey: NSOQJVLSXMWJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.137934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8975126
• LogD (pH = 7.4): 1.9004376
• Log P: 1.900475
• 摩尔折射率: 130.7702 cm^3
• 极化性: 45.622364 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: 1.29
• LOG S: -5.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7