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

• ChemBase编号: 656181
• 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)NC(Cn2nccc2)C)cc1)C1CC1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cn1cccn1
• InChI: InChI=1S/C22H28N4O3/c1-16(15-26-12-2-11-23-26)24-21(27)17-5-7-19(8-6-17)29-20-9-13-25(14-10-20)22(28)18-3-4-18/h2,5-8,11-12,16,18,20H,3-4,9-10,13-15H2,1H3,(H,24,27)
• InChIKey: JJWJIEPZOKIQPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.137937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5694112
• LogD (pH = 7.4): 1.5695419
• Log P: 1.5695436
• 摩尔折射率: 121.029 cm^3
• 极化性: 42.103313 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.61
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7