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

• ChemBase编号: 648867
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-17-4-2-5-18(14-17)15-23-8-3-6-20(25,19(23)24)16-21-7-9-22-10-12-26-13-11-22/h2,4-5,14,21,25H,3,6-13,15-16H2,1H3
• InChIKey: IBXDMEMJXADFBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.100399
• LogD (pH = 7.4): -0.6106983
• Log P: 0.9671626
• 摩尔折射率: 102.6843 cm^3
• 极化性: 40.146145 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 0.49
• LOG S: -2.25
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7