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

• ChemBase编号: 332599
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: N1(C(=O)C2CCC2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C19H27NO2/c1-22-18-9-2-5-15(13-18)10-11-16-6-4-12-20(14-16)19(21)17-7-3-8-17/h2,5,9,13,16-17H,3-4,6-8,10-12,14H2,1H3
• InChIKey: UZHROFPQMBDCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-3-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-3-[2-(3-methoxyphenyl)ethyl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7220368
• LogD (pH = 7.4): 3.7220378
• Log P: 3.7220378
• 摩尔折射率: 88.6333 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: 3.28
• LOG S: -3.85
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4