4-[2-(pyridin-3-yl)piperidin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one

• ChemBase编号: 189128
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C1(=CC(=O)OC21CCCCC2)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C1C=C(C2(O1)CCCCC2)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H24N2O2/c22-18-13-17(19(23-18)9-3-1-4-10-19)21-12-5-2-8-16(21)15-7-6-11-20-14-15/h6-7,11,13-14,16H,1-5,8-10,12H2
• InChIKey: NVFHQMKDKYZVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-yl)piperidin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one
• IUPAC传统名: 4-[2-(pyridin-3-yl)piperidin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one

登记号

• PubChem SID: 164245038
• PubChem CID: 622755

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9461609
• LogD (pH = 7.4): 3.10276
• Log P: 3.1841893
• 摩尔折射率: 90.0382 cm^3
• 极化性: 34.679024 Å^3
• 极化表面积: 42.43 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

• 分类: Derivatives & analogs of Natural Compounds