3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 777844
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCC(CO)(C)C
• Canonical SMILES: OCC(CNCC1(O)CCCN(C1=O)Cc1cccc(c1)C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-15-6-4-7-16(10-15)11-21-9-5-8-19(24,17(21)23)13-20-12-18(2,3)14-22/h4,6-7,10,20,22,24H,5,8-9,11-14H2,1-3H3
• InChIKey: DHMPEHOANXFZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}-1-(3-methylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452676
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5832235
• LogD (pH = 7.4): -0.21195298
• Log P: 1.5085514
• 摩尔折射率: 95.5077 cm^3
• 极化性: 37.43269 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.02
• LOG S: -2.51
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7