1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 451482
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CN2CCOCC2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-19(23)7-8-21(18(22)15-20-9-11-24-12-10-20)14-17(19)13-16-5-3-2-4-6-16/h2-6,17,23H,7-15H2,1H3/t17-,19+/m0/s1
• InChIKey: SKFSVKAGOKYCMS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(morpholin-4-yl)ethanone
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-(4-morpholinylacetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.69648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3583817
• LogD (pH = 7.4): 0.7385694
• Log P: 0.7463943
• 摩尔折射率: 94.2377 cm^3
• 极化性: 36.85695 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.75
• LOG S: -3.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4