3-hydroxy-1-(2-phenylethyl)-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 611791
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(=O)C(O)(CNCCn2nccc2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCn1cccn1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c24-18-19(25,16-20-11-15-23-13-5-10-21-23)9-4-12-22(18)14-8-17-6-2-1-3-7-17/h1-3,5-7,10,13,20,25H,4,8-9,11-12,14-16H2
• InChIKey: YQKRUCYAASCTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(pyrazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8104384
• LogD (pH = 7.4): -0.26581016
• Log P: 1.1718392
• 摩尔折射率: 108.2969 cm^3
• 极化性: 37.691135 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.02
• LOG S: -2.57
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8