3-hydroxy-3-{[(2-methoxyethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 697316
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCOC
• Canonical SMILES: COCCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-15(2)17-7-5-16(6-8-17)13-21-11-4-9-19(23,18(21)22)14-20-10-12-24-3/h5-8,15,20,23H,4,9-14H2,1-3H3
• InChIKey: LYOPXJINBMNDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-methoxyethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[(2-methoxyethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-{[(2-methoxyethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0714027
• LogD (pH = 7.4): 0.5293347
• Log P: 1.8516308
• 摩尔折射率: 95.7838 cm^3
• 极化性: 37.50358 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.7
• LOG S: -3.09
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8