1-({2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl}methyl)piperidine

• ChemBase编号: 184273
• 分子式: C22H37NO2
• 平均质量: 347.53468
• 单一同位素质量: 347.28242943
• SMILES: C1(OC(CN2CCCCC2)CO1)C1C(CC(=CC1)CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1=CCC(C(C1)C)C1OCC(O1)CN1CCCCC1)C
• InChI: InChI=1S/C22H37NO2/c1-17(2)8-7-9-19-10-11-21(18(3)14-19)22-24-16-20(25-22)15-23-12-5-4-6-13-23/h8,10,18,20-22H,4-7,9,11-16H2,1-3H3
• InChIKey: XIHJFMFAIYGPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl}methyl)piperidine
• IUPAC传统名: 1-({2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl}methyl)piperidine

登记号

• PubChem SID: 164240183
• PubChem CID: 566552

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9182279
• LogD (pH = 7.4): 3.6024826
• Log P: 4.98881
• 摩尔折射率: 106.2059 cm^3
• 极化性: 41.50962 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds