N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 855158
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CCCC1)CCC(=O)N[C@H]([C@H](c1ccccc1)O)CO
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C17H24N2O4/c20-12-14(17(23)13-6-2-1-3-7-13)18-15(21)9-11-19-10-5-4-8-16(19)22/h1-3,6-7,14,17,20,23H,4-5,8-12H2,(H,18,21)/t14-,17-/m0/s1
• InChIKey: NGZDKTZWWSFVKP-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.219607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.31583193
• LogD (pH = 7.4): -0.31583244
• Log P: -0.31583184
• 摩尔折射率: 85.7961 cm^3
• 极化性: 33.535366 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 0.33
• LOG S: -3.13
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7