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

• ChemBase编号: 337272
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)C(O)(CNCc2onc(c2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1noc(c1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-16-13-18(26-22-16)14-21-15-20(25)10-6-12-23(19(20)24)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,21,25H,5-6,9-12,14-15H2,1H3
• InChIKey: NLNBRCDZMKZKSF-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-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(3-methylisoxazol-5-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19544773
• LogD (pH = 7.4): 1.3039868
• Log P: 1.5272168
• 摩尔折射率: 100.4291 cm^3
• 极化性: 38.709454 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8