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

• ChemBase编号: 516376
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: N1(C(=O)C2(CC2)C)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)C1(C)CC1
• InChI: InChI=1S/C19H27NO2/c1-19(10-11-19)18(21)20-12-4-6-16(14-20)9-8-15-5-3-7-17(13-15)22-2/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3
• InChIKey: DOEQZMIJNXGXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-[(1-methylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8334818
• LogD (pH = 7.4): 3.8334832
• Log P: 3.8334832
• 摩尔折射率: 88.5333 cm^3
• 极化性: 34.620766 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.65
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4