3-({[(dimethyl-1,2-oxazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 569751
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(onc1C)C)CNCC1(C(=O)N(CCc2ccccc2)CCC1)O
• Canonical SMILES: Cc1onc(c1CNCC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-15-18(16(2)26-22-15)13-21-14-20(25)10-6-11-23(19(20)24)12-9-17-7-4-3-5-8-17/h3-5,7-8,21,25H,6,9-14H2,1-2H3
• InChIKey: DBPTUNCHIRDALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(dimethyl-1,2-oxazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-({[(dimethyl-1,2-oxazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-({[(3,5-dimethylisoxazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.002409
• LogD (pH = 7.4): 0.7249075
• Log P: 1.3622084
• 摩尔折射率: 101.1003 cm^3
• 极化性: 38.63205 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7