1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 595776
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: N1(C(=O)C(C)C)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C18H27NO2/c1-14(2)18(20)19-11-5-7-16(13-19)10-9-15-6-4-8-17(12-15)21-3/h4,6,8,12,14,16H,5,7,9-11,13H2,1-3H3
• InChIKey: ICKZBCNHRGNWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 1-isobutyryl-3-[2-(3-methoxyphenyl)ethyl]piperidine

理论计算性质

JChem

• Log P: 3.741195
• 摩尔折射率: 85.8345 cm^3
• 极化性: 33.509403 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7411945
• LogD (pH = 7.4): 3.741195

Provided by Chembridge

• Log P: 3.2
• LOG S: -3.64
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0