5-methyl-1-(oxan-4-ylmethyl)-5-phenylpiperidin-2-one

• ChemBase编号: 505314
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC1CCOCC1
• Canonical SMILES: O=C1CCC(CN1CC1CCOCC1)(C)c1ccccc1
• InChI: InChI=1S/C18H25NO2/c1-18(16-5-3-2-4-6-16)10-7-17(20)19(14-18)13-15-8-11-21-12-9-15/h2-6,15H,7-14H2,1H3
• InChIKey: OLCPDCJVKABYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(oxan-4-ylmethyl)-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-(oxan-4-ylmethyl)-5-phenylpiperidin-2-one
• 别名: 5-methyl-5-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3871996
• LogD (pH = 7.4): 2.3871999
• Log P: 2.3871999
• 摩尔折射率: 84.0138 cm^3
• 极化性: 32.86969 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.27
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3