5-methyl-5-phenyl-1-[(1r,4r)-4-hydroxycyclohexyl]piperidin-2-one

• ChemBase编号: 774328
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(CC(CCC1=O)(c1ccccc1)C)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H25NO2/c1-18(14-5-3-2-4-6-14)12-11-17(21)19(13-18)15-7-9-16(20)10-8-15/h2-6,15-16,20H,7-13H2,1H3/t15-,16-,18?
• InChIKey: MAMNQXRJHBKVAE-IBOPQAGSSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-[(1r,4r)-4-hydroxycyclohexyl]piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-[(1r,4r)-4-hydroxycyclohexyl]piperidin-2-one
• 别名: 1-(trans-4-hydroxycyclohexyl)-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3779647
• LogD (pH = 7.4): 2.377965
• Log P: 2.377965
• 摩尔折射率: 83.404 cm^3
• 极化性: 32.796288 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.03
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2