3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 821827
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1nocc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1nocc1
• InChI: InChI=1S/C18H23N3O3/c1-14-4-2-5-15(10-14)12-21-8-3-7-18(23,17(21)22)13-19-11-16-6-9-24-20-16/h2,4-6,9-10,19,23H,3,7-8,11-13H2,1H3
• InChIKey: WVGRFNDKWDIOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-3-{[(3-isoxazolylmethyl)amino]methyl}-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.44946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23073965
• LogD (pH = 7.4): 1.1723328
• Log P: 1.3375089
• 摩尔折射率: 91.1231 cm^3
• 极化性: 35.033024 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.97
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6