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

• ChemBase编号: 757718
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(Cc1cc(no1)C(C)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C22H37N3O3/c1-17(2)20-14-19(28-23-20)15-24(3)16-22(27)11-7-12-25(21(22)26)13-10-18-8-5-4-6-9-18/h14,17-18,27H,4-13,15-16H2,1-3H3
• InChIKey: LCUIFVMPBUFQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[[(3-isopropylisoxazol-5-yl)methyl](methyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9233212
• LogD (pH = 7.4): 2.6483943
• Log P: 3.1769822
• 摩尔折射率: 111.3796 cm^3
• 极化性: 43.119728 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.97
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8