5-methyl-5-phenyl-1-[(1s,4s)-4-aminocyclohexyl]piperidin-2-one

• ChemBase编号: 404006
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(CC(CCC1=O)(c1ccccc1)C)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)N1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-18(14-5-3-2-4-6-14)12-11-17(21)20(13-18)16-9-7-15(19)8-10-16/h2-6,15-16H,7-13,19H2,1H3/t15-,16+,18?
• InChIKey: WNDCJTAFORDPQO-BYICEURKSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-[(1s,4s)-4-aminocyclohexyl]piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-[(1s,4s)-4-aminocyclohexyl]piperidin-2-one
• 别名: 1-(cis-4-aminocyclohexyl)-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7517077
• LogD (pH = 7.4): -0.29843265
• Log P: 2.2710834
• 摩尔折射率: 85.0615 cm^3
• 极化性: 33.71786 Å^3
• 极化表面积: 46.33 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: 2.71
• LOG S: -4.02
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2