3-methoxy-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 711894
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: N1(C(=O)CCOC)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C18H27NO2/c1-15-6-3-4-8-17(15)10-9-16-7-5-12-19(14-16)18(20)11-13-21-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3
• InChIKey: UPWQPPNAJLMKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-methoxypropanoyl)-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2316566
• LogD (pH = 7.4): 3.2316566
• Log P: 3.2316566
• 摩尔折射率: 86.3639 cm^3
• 极化性: 33.44795 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.26
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5