(2R)-N-[(1-benzylpiperidin-4-yl)methyl]-2-cyclohexyl-2-hydroxy-N-methylacetamide

• ChemBase编号: 765267
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)[C@@H](C1CCCCC1)O
• Canonical SMILES: O[C@@H](C(=O)N(CC1CCN(CC1)Cc1ccccc1)C)C1CCCCC1
• InChI: InChI=1S/C22H34N2O2/c1-23(22(26)21(25)20-10-6-3-7-11-20)16-19-12-14-24(15-13-19)17-18-8-4-2-5-9-18/h2,4-5,8-9,19-21,25H,3,6-7,10-17H2,1H3/t21-/m1/s1
• InChIKey: ZQDPIRXQQXEBDJ-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(1-benzylpiperidin-4-yl)methyl]-2-cyclohexyl-2-hydroxy-N-methylacetamide
• IUPAC传统名: (2R)-N-[(1-benzylpiperidin-4-yl)methyl]-2-cyclohexyl-2-hydroxy-N-methylacetamide
• 别名: (2R)-N-[(1-benzyl-4-piperidinyl)methyl]-2-cyclohexyl-2-hydroxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.930942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05685366
• LogD (pH = 7.4): 1.5421691
• Log P: 3.1379354
• 摩尔折射率: 106.3335 cm^3
• 极化性: 41.69523 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.51
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6