N-{4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutyl}acetamide

• ChemBase编号: 680609
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCCNC(=O)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)NCCCC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H28N2O3/c1-15(22)20-11-6-9-18(23)21-12-10-19(2,24)17(14-21)13-16-7-4-3-5-8-16/h3-5,7-8,17,24H,6,9-14H2,1-2H3,(H,20,22)/t17-,19+/m0/s1
• InChIKey: POWYOUJENNKYRV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutyl}acetamide
• IUPAC传统名: N-{4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutyl}acetamide
• 别名: N-{4-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]-4-oxobutyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.667147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49378663
• LogD (pH = 7.4): 0.49378693
• Log P: 0.49378696
• 摩尔折射率: 93.9921 cm^3
• 极化性: 36.576927 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.55
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6