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

• ChemBase编号: 647740
• 分子式: C13H26N2O3
• 平均质量: 258.35714
• 单一同位素质量: 258.1943427
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(C(C)C)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(C(C)C)C
• InChI: InChI=1S/C13H26N2O3/c1-11(2)14(3)10-13(17)6-5-7-15(12(13)16)8-9-18-4/h11,17H,5-10H2,1-4H3
• InChIKey: ZHZWXYJHJKVHHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3412588
• LogD (pH = 7.4): -2.0404139
• Log P: 0.038579438
• 摩尔折射率: 71.4425 cm^3
• 极化性: 28.005745 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -0.05
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4