3-hydroxy-3-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 599243
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)C(O)(CNCc2onc(c2)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1noc(c1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-15-12-17(25-21-15)13-20-14-19(24)9-5-10-22(18(19)23)11-8-16-6-3-2-4-7-16/h2-4,6-7,12,20,24H,5,8-11,13-14H2,1H3
• InChIKey: YQERAACRESLVOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.68
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.14

JChem

• 摩尔折射率: 95.8281 cm^3
• 极化性: 36.870518 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
• Acid pKa: 12.450897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6400163
• LogD (pH = 7.4): 0.85941815
• Log P: 1.0826482