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

• ChemBase编号: 653199
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(=O)C(O)(CNCCO)CCCN1CCCc1ccccc1
• Canonical SMILES: OCCNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C17H26N2O3/c20-13-10-18-14-17(22)9-5-12-19(16(17)21)11-4-8-15-6-2-1-3-7-15/h1-3,6-7,18,20,22H,4-5,8-14H2
• InChIKey: RDAZNHDHTAPVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452713
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2545428
• LogD (pH = 7.4): -0.6784417
• Log P: 0.696725
• 摩尔折射率: 86.1978 cm^3
• 极化性: 33.830414 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.0
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8