3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 660577
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCN1CCOCC1
• InChI: InChI=1S/C20H31N3O4/c1-26-18-5-2-4-17(14-18)15-23-8-3-6-20(25,19(23)24)16-21-7-9-22-10-12-27-13-11-22/h2,4-5,14,21,25H,3,6-13,15-16H2,1H3
• InChIKey: LAVXKPDIBDOUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-{[(2-morpholin-4-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7714918
• LogD (pH = 7.4): -1.281791
• Log P: 0.29606995
• 摩尔折射率: 104.1063 cm^3
• 极化性: 40.907604 Å^3
• 极化表面积: 74.27 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: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.22
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 8