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

• ChemBase编号: 374971
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(onc1C)C)CNCC1(C(=O)N(CCCc2ccccc2)CCC1)O
• Canonical SMILES: Cc1onc(c1CNCC1(O)CCCN(C1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C21H29N3O3/c1-16-19(17(2)27-23-16)14-22-15-21(26)11-7-13-24(20(21)25)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,22,26H,6-7,10-15H2,1-2H3
• InChIKey: OOCSMPHWVNGPCR-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-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-({[(dimethyl-1,2-oxazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-({[(3,5-dimethylisoxazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55784035
• LogD (pH = 7.4): 1.1694762
• Log P: 1.806777
• 摩尔折射率: 105.7013 cm^3
• 极化性: 40.471428 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: 2.03
• LOG S: -3.64
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8