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

• ChemBase编号: 454182
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(Cc1noc(c1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)Cc1noc(c1)C
• InChI: InChI=1S/C20H33N3O3/c1-16-13-18(21-26-16)14-22(2)15-20(25)10-6-11-23(19(20)24)12-9-17-7-4-3-5-8-17/h13,17,25H,3-12,14-15H2,1-2H3
• InChIKey: KLHMXRQGFIPOBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5625937
• LogD (pH = 7.4): 1.988398
• Log P: 2.163122
• 摩尔折射率: 102.3367 cm^3
• 极化性: 39.44595 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.01
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7