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

• ChemBase编号: 681765
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCOC
• Canonical SMILES: COCCNCC1(O)CCCN(C1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H26N2O4/c1-22-10-8-18-13-17(21)7-4-9-19(16(17)20)12-14-5-3-6-15(11-14)23-2/h3,5-6,11,18,21H,4,7-10,12-13H2,1-2H3
• InChIKey: QRXSZPDJAOTSBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.451342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4740832
• LogD (pH = 7.4): -0.8733457
• Log P: 0.44895038
• 摩尔折射率: 88.0562 cm^3
• 极化性: 34.588017 Å^3
• 极化表面积: 71.03 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.09
• 极化表面积: 71.03 Å^2