3-hydroxy-1-(2-phenylethyl)-3-{[(pyrimidin-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 404093
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(=O)C(O)(CNCc2ncncc2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccncn1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-18-19(25,14-21-13-17-7-10-20-15-22-17)9-4-11-23(18)12-8-16-5-2-1-3-6-16/h1-3,5-7,10,15,21,25H,4,8-9,11-14H2
• InChIKey: JCRYKWCYNOZMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-{[(pyrimidin-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-phenylethyl)-3-{[(pyrimidin-4-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-phenylethyl)-3-{[(pyrimidin-4-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4509325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98406124
• LogD (pH = 7.4): 0.5627807
• Log P: 0.824693
• 摩尔折射率: 96.0592 cm^3
• 极化性: 37.32928 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.22
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7