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

• ChemBase编号: 768809
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C1(=O)C(O)(CNCc2cc(no2)C(C)C)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1onc(c1)C(C)C)CCC1CCCCC1
• InChI: InChI=1S/C21H35N3O3/c1-16(2)19-13-18(27-23-19)14-22-15-21(26)10-6-11-24(20(21)25)12-9-17-7-4-3-5-8-17/h13,16-17,22,26H,3-12,14-15H2,1-2H3
• InChIKey: SWOBDBMFADQAAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.078474
• LogD (pH = 7.4): 2.5737283
• Log P: 2.793934
• 摩尔折射率: 106.0849 cm^3
• 极化性: 41.281013 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 2.95
• LOG S: -4.47
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8