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

• ChemBase编号: 639788
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: CC(c1cnn(c1C)C)NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N4O3/c1-15(21-14-24-26(3)16(21)2)25-22(28)17-6-8-19(9-7-17)30-20-10-12-27(13-11-20)23(29)18-4-5-18/h6-9,14-15,18,20H,4-5,10-13H2,1-3H3,(H,25,28)
• InChIKey: IJIXKHRNZOSLDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.039849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6916282
• LogD (pH = 7.4): 1.6918542
• Log P: 1.6918571
• 摩尔折射率: 126.7023 cm^3
• 极化性: 43.780655 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -5.59
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6