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

• ChemBase编号: 343429
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C24H32N4O3/c1-16-22(17(2)26-25-16)12-13-27(3)23(29)18-6-8-20(9-7-18)31-21-10-14-28(15-11-21)24(30)19-4-5-19/h6-9,19,21H,4-5,10-15H2,1-3H3,(H,25,26)
• InChIKey: DTTURFREXGPJRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7919203
• LogD (pH = 7.4): 1.7952706
• Log P: 1.7953135
• 摩尔折射率: 121.3107 cm^3
• 极化性: 45.62094 Å^3
• 极化表面积: 78.53 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: 0.24
• LOG S: -5.12
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7