3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 599053
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(=O)C(O)(CNCc2cc(nc(c2)C)C)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1cc(C)nc(c1)C
• InChI: InChI=1S/C17H27N3O3/c1-13-9-15(10-14(2)19-13)11-18-12-17(22)5-4-6-20(16(17)21)7-8-23-3/h9-10,18,22H,4-8,11-12H2,1-3H3
• InChIKey: KRIOFVGIOCCTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1854177
• LogD (pH = 7.4): -1.483025
• Log P: -0.34831044
• 摩尔折射率: 88.6191 cm^3
• 极化性: 34.69943 Å^3
• 极化表面积: 74.69 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: 0.07
• LOG S: -1.61
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7