3-hydroxy-1-(2-methoxyethyl)-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 700980
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: C1(=O)C(O)(CNCc2n[nH]c(c2)C)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1n[nH]c(c1)C
• InChI: InChI=1S/C14H24N4O3/c1-11-8-12(17-16-11)9-15-10-14(20)4-3-5-18(13(14)19)6-7-21-2/h8,15,20H,3-7,9-10H2,1-2H3,(H,16,17)
• InChIKey: FYMFDMYIULGDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.4464035
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.747251
• LogD (pH = 7.4): -1.137974
• Log P: -0.80816114
• 摩尔折射率: 79.9079 cm^3
• 极化性: 30.673615 Å^3

Provided by Chembridge

• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: -0.8
• LOG S: -1.99