(1r,4r)-4-[(2-oxo-5,5-diphenylpiperidin-1-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 557934
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)C[C@H]1CC[C@H](C(=O)N)CC1
• Canonical SMILES: NC(=O)[C@@H]1CC[C@H](CC1)CN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H30N2O2/c26-24(29)20-13-11-19(12-14-20)17-27-18-25(16-15-23(27)28,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,19-20H,11-18H2,(H2,26,29)/t19-,20-
• InChIKey: ZWHXBXAWANGTKE-MXVIHJGJSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[(2-oxo-5,5-diphenylpiperidin-1-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-[(2-oxo-5,5-diphenylpiperidin-1-yl)methyl]cyclohexane-1-carboxamide
• 别名: trans-4-[(2-oxo-5,5-diphenylpiperidin-1-yl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.156889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.629302
• LogD (pH = 7.4): 3.6293023
• Log P: 3.6293023
• 摩尔折射率: 125.1168 cm^3
• 极化性: 44.82877 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.35
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5