3-(3-chloro-1,2-oxazol-5-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 446391
• 分子式: C18H28ClN3O4
• 平均质量: 385.88562
• 单一同位素质量: 385.17683407
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H28ClN3O4/c1-17(2)12-22(16(23)4-3-14-11-15(19)20-26-14)6-5-18(17,24)13-21-7-9-25-10-8-21/h11,24H,3-10,12-13H2,1-2H3
• InChIKey: RCEZTRDQIMCAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloroisoxazol-5-yl)propanoyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.92816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5845721
• LogD (pH = 7.4): 0.13887855
• Log P: 0.6624807
• 摩尔折射率: 100.3886 cm^3
• 极化性: 38.57354 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.83
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5