N-(3-chloro-2-propoxyphenyl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 766298
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: C(=O)(N1CCC(c2ncncc2C)CC1)Nc1c(c(Cl)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C20H25ClN4O2/c1-3-11-27-19-16(21)5-4-6-17(19)24-20(26)25-9-7-15(8-10-25)18-14(2)12-22-13-23-18/h4-6,12-13,15H,3,7-11H2,1-2H3,(H,24,26)
• InChIKey: GNCYFQUEMRPUGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-propoxyphenyl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-propoxyphenyl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-2-propoxyphenyl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.719638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6414256
• LogD (pH = 7.4): 3.64143
• Log P: 3.64145
• 摩尔折射率: 108.0249 cm^3
• 极化性: 40.65719 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.84
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5