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

• ChemBase编号: 362453
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(Cc1nocc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1nocc1
• InChI: InChI=1S/C18H29N3O3/c1-20(13-16-8-11-24-19-16)14-18(23)9-5-10-21(17(18)22)12-15-6-3-2-4-7-15/h8,11,15,23H,2-7,9-10,12-14H2,1H3
• InChIKey: DQPIVSNRZCRGLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.039189342
• LogD (pH = 7.4): 1.436444
• Log P: 1.5969456
• 摩尔折射率: 92.509 cm^3
• 极化性: 35.847927 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 2.5
• LOG S: -1.67
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6