3-hydroxy-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 611683
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(=O)C(O)(CNCc2cn(nc2)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-22-14-17(13-21-22)12-20-15-19(25)9-5-10-23(18(19)24)11-8-16-6-3-2-4-7-16/h2-4,6-7,13-14,20,25H,5,8-12,15H2,1H3
• InChIKey: SQVVCVVDXVRVNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.495586
• LogD (pH = 7.4): 0.23343636
• Log P: 1.0945915
• 摩尔折射率: 108.8205 cm^3
• 极化性: 37.687225 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7