1-(1-acetylpiperidin-4-yl)-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 837332
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(CC(CCC1=O)(c1ccccc1)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C1CCC(CN1C1CCN(CC1)C(=O)C)(C)c1ccccc1
• InChI: InChI=1S/C19H26N2O2/c1-15(22)20-12-9-17(10-13-20)21-14-19(2,11-8-18(21)23)16-6-4-3-5-7-16/h3-7,17H,8-14H2,1-2H3
• InChIKey: RVZQREKOZBCVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-acetylpiperidin-4-yl)-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-(1-acetylpiperidin-4-yl)-5-methyl-5-phenylpiperidin-2-one
• 别名: 1'-acetyl-5-methyl-5-phenyl-1,4'-bipiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.219113
• LogD (pH = 7.4): 1.2191136
• Log P: 1.2191136
• 摩尔折射率: 90.4426 cm^3
• 极化性: 35.22498 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.31
• LOG S: -3.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2