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

• ChemBase编号: 620249
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(noc(c1)C1CC1)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)C1CC1
• InChI: InChI=1S/C18H26N2O4/c1-12-11-20(7-6-18(12,22)14-4-8-23-9-5-14)17(21)15-10-16(24-19-15)13-2-3-13/h10,12-14,22H,2-9,11H2,1H3/t12-,18+/m1/s1
• InChIKey: QGSKYEZFRUVRJY-XIKOKIGWSA-N

名称和登记号

名称

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

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): 0.7879033
• LogD (pH = 7.4): 0.78790325
• Log P: 0.7879033
• 摩尔折射率: 89.6667 cm^3
• 极化性: 34.049786 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: -0.16
• LOG S: -2.81
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3