3-hydroxy-3-{[(2-methylpropyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 347855
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1(=O)C(O)(CNCC(C)C)CCCN1CCCc1ccccc1
• Canonical SMILES: CC(CNCC1(O)CCCN(C1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C19H30N2O2/c1-16(2)14-20-15-19(23)11-7-13-21(18(19)22)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,16,20,23H,6-7,10-15H2,1-2H3
• InChIKey: MECSGRZJMPHMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-methylpropyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(2-methylpropyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-[(isobutylamino)methyl]-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.463419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.55958104
• LogD (pH = 7.4): 0.42670304
• Log P: 2.6311302
• 摩尔折射率: 93.6497 cm^3
• 极化性: 36.898453 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.74
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8