N-benzyl-3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-methylpropanamide

• ChemBase编号: 393821
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(CCN1C[C@@H]([C@@](CC1)(O)C)O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H26N2O3/c1-17(22)9-11-19(13-15(17)20)10-8-16(21)18(2)12-14-6-4-3-5-7-14/h3-7,15,20,22H,8-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: IILRNQMXOXLZSP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-methylpropanamide
• 别名: N-benzyl-3-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.480264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8237
• LogD (pH = 7.4): -1.1090271
• Log P: 0.17838973
• 摩尔折射率: 86.4599 cm^3
• 极化性: 33.828194 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.55
• LOG S: -1.9
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5