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

• ChemBase编号: 584308
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCC(CO)(C)C
• Canonical SMILES: OCC(CNCC1(O)CCCN(C1=O)Cc1cccc(c1)OC)(C)C
• InChI: InChI=1S/C19H30N2O4/c1-18(2,14-22)12-20-13-19(24)8-5-9-21(17(19)23)11-15-6-4-7-16(10-15)25-3/h4,6-7,10,20,22,24H,5,8-9,11-14H2,1-3H3
• InChIKey: UAKTYRMUGQEFGE-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-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452676
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.254316
• LogD (pH = 7.4): -0.8830457
• Log P: 0.8374587
• 摩尔折射率: 96.9297 cm^3
• 极化性: 38.192738 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.16
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8