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

• ChemBase编号: 728802
• 分子式: C19H27NO
• 平均质量: 285.42378
• 单一同位素质量: 285.20926449
• SMILES: N1(C(=O)CC2CC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CC1CC1
• InChI: InChI=1S/C19H27NO/c1-15-5-2-3-7-18(15)11-10-17-6-4-12-20(14-17)19(21)13-16-8-9-16/h2-3,5,7,16-17H,4,6,8-14H2,1H3
• InChIKey: ZHVDOJZYQMPWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-(cyclopropylacetyl)-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): 4.1371627
• LogD (pH = 7.4): 4.137163
• Log P: 4.137163
• 摩尔折射率: 87.1854 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.62
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5