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

• ChemBase编号: 422939
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C24H32N4O3/c1-15(22-16(2)26-27(4)17(22)3)25-23(29)18-7-9-20(10-8-18)31-21-11-13-28(14-12-21)24(30)19-5-6-19/h7-10,15,19,21H,5-6,11-14H2,1-4H3,(H,25,29)
• InChIKey: DYNKMCDSBDKVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(trimethylpyrazol-4-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.033227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8212297
• LogD (pH = 7.4): 1.8232021
• Log P: 1.8232273
• 摩尔折射率: 131.2938 cm^3
• 极化性: 45.539574 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: 0.9
• LOG S: -5.9
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6