1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 820629
• 分子式: C17H25NO
• 平均质量: 259.3865
• 单一同位素质量: 259.19361443
• SMILES: N1(C(=O)CC)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C17H25NO/c1-3-17(19)18-12-6-8-15(13-18)10-11-16-9-5-4-7-14(16)2/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3
• InChIKey: MLMVJWZQGFBZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.869301
• LogD (pH = 7.4): 3.8693013
• Log P: 3.8693013
• 摩尔折射率: 79.838 cm^3
• 极化性: 30.929855 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.72
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3