3-(dimethyl-1,2-oxazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 560475
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: N1(C(=O)CCc2c(onc2C)C)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H31N3O4/c1-14-18(15(2)26-20-14)3-4-19(24)22-11-16(9-17(12-22)13-23)10-21-5-7-25-8-6-21/h16-17,23H,3-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: GXIYSAGTQOYRIA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: [(3S*,5R*)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1036537
• LogD (pH = 7.4): -0.5716845
• Log P: -0.32823673
• 摩尔折射率: 100.3117 cm^3
• 极化性: 38.24935 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.36
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6