3-[(tert-butylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 338459
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1(=O)C(CNC(C)(C)C)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: CC(NCC1(O)CCCN(C1=O)CCCc1ccccc1)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-18(2,3)20-15-19(23)12-8-14-21(17(19)22)13-7-11-16-9-5-4-6-10-16/h4-6,9-10,20,23H,7-8,11-15H2,1-3H3
• InChIKey: SVWOPAAYWYOBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-[(tert-butylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-[(tert-butylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.458819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7280584
• LogD (pH = 7.4): 0.3878685
• Log P: 2.4407866
• 摩尔折射率: 93.7111 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7