N-{3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-4-methylbenzamide

• ChemBase编号: 557517
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H24N2O4/c1-12-3-5-13(6-4-12)16(22)18-9-7-15(21)19-10-8-17(2,23)14(20)11-19/h3-6,14,20,23H,7-11H2,1-2H3,(H,18,22)/t14-,17+/m0/s1
• InChIKey: RZECXKMEHBPMCD-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC传统名: N-{3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• 别名: N-{3-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-4-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.459227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.17526959
• LogD (pH = 7.4): -0.17526968
• Log P: -0.17526929
• 摩尔折射率: 86.9335 cm^3
• 极化性: 33.25379 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: 0.45
• LOG S: -1.92
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4