1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 609238
• 分子式: C16H27NO3
• 平均质量: 281.39048
• 单一同位素质量: 281.19909373
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CC(=CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C16H27NO3/c1-12(2)10-15(18)17-7-6-16(19,13(3)11-17)14-4-8-20-9-5-14/h10,13-14,19H,4-9,11H2,1-3H3/t13-,16+/m1/s1
• InChIKey: MDUORJNGUFBVMH-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one
• 别名: (3R*,4R*)-3-methyl-1-(3-methyl-2-butenoyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9462905
• LogD (pH = 7.4): 0.9462917
• Log P: 0.9462918
• 摩尔折射率: 80.1863 cm^3
• 极化性: 31.02321 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.25
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2