N-{[(3S,4S)-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl}-2-methylbenzamide

• ChemBase编号: 794686
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C[C@H]([C@H](CNC(=O)c2c(C)cccc2)CC1)O)Cc1cnc(nc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccccc1C)Cc1cnc(nc1)C
• InChI: InChI=1S/C20H26N4O2/c1-14-5-3-4-6-18(14)20(26)23-11-17-7-8-24(13-19(17)25)12-16-9-21-15(2)22-10-16/h3-6,9-10,17,19,25H,7-8,11-13H2,1-2H3,(H,23,26)/t17-,19+/m0/s1
• InChIKey: YWHLFCPHLBVINU-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl}-2-methylbenzamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl}-2-methylbenzamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.471711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6914568
• LogD (pH = 7.4): 0.9258521
• Log P: 1.2499214
• 摩尔折射率: 102.5074 cm^3
• 极化性: 38.800694 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.31
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5