1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 710186
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(noc1C)CC1CCN(CC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H25N3O2/c1-15-20-19(21-24-15)14-17-9-12-22(13-10-17)11-3-4-16-5-7-18(23-2)8-6-16/h3-8,17H,9-14H2,1-2H3/b4-3+
• InChIKey: YSNXZBKPERJYRT-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5896491
• LogD (pH = 7.4): 2.380247
• Log P: 3.3665302
• 摩尔折射率: 97.435 cm^3
• 极化性: 36.432632 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.91
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6