(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-ol

• ChemBase编号: 850615
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(noc(c1)C(C)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H28N2O4/c1-12(2)16-10-15(19-24-16)17(21)20-7-6-18(22,13(3)11-20)14-4-8-23-9-5-14/h10,12-14,22H,4-9,11H2,1-3H3/t13-,18+/m1/s1
• InChIKey: KYWVQJIXQMEFLW-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-isopropylisoxazol-3-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2516292
• LogD (pH = 7.4): 1.2516291
• Log P: 1.2516292
• 摩尔折射率: 91.4689 cm^3
• 极化性: 34.76499 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.07
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3