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

• ChemBase编号: 445797
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C(=O)CC=C)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C18H25NO2/c1-3-6-18(20)19-12-5-8-16(14-19)11-10-15-7-4-9-17(13-15)21-2/h3-4,7,9,13,16H,1,5-6,8,10-12,14H2,2H3
• InChIKey: DBRWBBRNSPUWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}but-3-en-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}but-3-en-1-one
• 别名: 1-(3-butenoyl)-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): 3.3387892
• LogD (pH = 7.4): 3.3387892
• Log P: 3.3387892
• 摩尔折射率: 85.9051 cm^3
• 极化性: 33.27067 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: 3.14
• LOG S: -3.49
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5