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

• ChemBase编号: 490030
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)C2(O)CCCC2)C[C@H]([C@H](CNC(=O)c2c(C)cccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccccc1C)C(=O)C1(O)CCCC1
• InChI: InChI=1S/C20H28N2O4/c1-14-6-2-3-7-16(14)18(24)21-12-15-8-11-22(13-17(15)23)19(25)20(26)9-4-5-10-20/h2-3,6-7,15,17,23,26H,4-5,8-13H2,1H3,(H,21,24)/t15-,17+/m0/s1
• InChIKey: RGRBVXRERHDLJA-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.800066
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0075386
• LogD (pH = 7.4): 1.0075371
• Log P: 1.0075389
• 摩尔折射率: 99.0325 cm^3
• 极化性: 38.039917 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.5
• LOG S: -2.25
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4