1-(cyclohexylmethyl)-3-hydroxy-3-({[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 752623
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C18H29N3O3/c1-14-10-16(20-24-14)11-19-13-18(23)8-5-9-21(17(18)22)12-15-6-3-2-4-7-15/h10,15,19,23H,2-9,11-13H2,1H3
• InChIKey: XZGRALJHXPKOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(5-methyl-3-isoxazolyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18133739
• LogD (pH = 7.4): 1.2392783
• Log P: 1.4134591
• 摩尔折射率: 92.364 cm^3
• 极化性: 35.772194 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: 2.23
• LOG S: -3.39
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6