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

• ChemBase编号: 498191
• 分子式: C16H23NO
• 平均质量: 245.35992
• 单一同位素质量: 245.17796436
• SMILES: N1(C(=O)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C16H23NO/c1-13-6-3-4-8-16(13)10-9-15-7-5-11-17(12-15)14(2)18/h3-4,6,8,15H,5,7,9-12H2,1-2H3
• InChIKey: NHJOEXXVEIRVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1687653
• LogD (pH = 7.4): 3.1687655
• Log P: 3.1687655
• 摩尔折射率: 75.2111 cm^3
• 极化性: 29.084425 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.89
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3