1-{8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-ylmethyl}piperidine

• ChemBase编号: 185692
• 分子式: C19H31NO
• 平均质量: 289.45554
• 单一同位素质量: 289.24056462
• SMILES: C12=CCCCC1C(OC1C2CCCC1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)CC1OC2CCCCC2C2=CCCCC12
• InChI: InChI=1S/C19H31NO/c1-6-12-20(13-7-1)14-19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21-19/h8,16-19H,1-7,9-14H2
• InChIKey: ZLGSKKXUVINAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-ylmethyl}piperidine
• IUPAC传统名: 1-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-ylmethyl}piperidine

登记号

• PubChem SID: 164241602
• PubChem CID: 3787587

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5354257
• LogD (pH = 7.4): 1.9644604
• Log P: 3.8604302
• 摩尔折射率: 88.469 cm^3
• 极化性: 34.8065 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomer & Tautomers
• 分类: Rare Derivatives of Natural Compounds