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

• ChemBase编号: 709100
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCO
• Canonical SMILES: OCCNCC1(O)CCCN(C1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H24N2O4/c1-22-14-5-2-4-13(10-14)11-18-8-3-6-16(21,15(18)20)12-17-7-9-19/h2,4-5,10,17,19,21H,3,6-9,11-12H2,1H3
• InChIKey: ZEDQZOMHXQOQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451181
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1454399
• LogD (pH = 7.4): -1.5693349
• Log P: -0.19417614
• 摩尔折射率: 83.305 cm^3
• 极化性: 32.68001 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.46
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7