1-(1-methylcyclopropanecarbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 823212
• 分子式: C19H27NO
• 平均质量: 285.42378
• 单一同位素质量: 285.20926449
• SMILES: N1(C(=O)C2(CC2)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C19H27NO/c1-15-6-3-4-8-17(15)10-9-16-7-5-13-20(14-16)18(21)19(2)11-12-19/h3-4,6,8,16H,5,7,9-14H2,1-2H3
• InChIKey: HWKLYYNCTSOLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylcyclopropanecarbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-(1-methylcyclopropanecarbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-[(1-methylcyclopropyl)carbonyl]-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): 4.5045743
• LogD (pH = 7.4): 4.5045757
• Log P: 4.504576
• 摩尔折射率: 87.1113 cm^3
• 极化性: 33.884224 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: 3.77
• LOG S: -4.23
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4