3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 594251
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H25ClN2O4/c1-12-11-20(16(21)3-2-14-10-15(18)19-24-14)7-6-17(12,22)13-4-8-23-9-5-13/h10,12-13,22H,2-9,11H2,1H3/t12-,17+/m1/s1
• InChIKey: ZLQMATQJMMJVPB-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3-chloro-5-isoxazolyl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7917717
• LogD (pH = 7.4): 0.7917718
• Log P: 0.7917719
• 摩尔折射率: 92.2456 cm^3
• 极化性: 35.216343 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.51
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4