6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one hydrobromide

• ChemBase编号: 189483
• 分子式: C19H26BrNO3
• 平均质量: 396.31864
• 单一同位素质量: 395.1096057
• SMILES: c1(c2c(c(cc(=O)o2)C)cc(c1O)CC)CN1CCC(CC1)C.Br
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2c(c1O)CN1CCC(CC1)C.Br
• InChI: InChI=1S/C19H25NO3.BrH/c1-4-14-10-15-13(3)9-17(21)23-19(15)16(18(14)22)11-20-7-5-12(2)6-8-20;/h9-10,12,22H,4-8,11H2,1-3H3;1H
• InChIKey: UEJAGQXNYGVPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one hydrobromide
• IUPAC传统名: 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one hydrobromide

登记号

• PubChem SID: 164245393
• PubChem CID: 18593588

理论计算性质

• Acid pKa: 6.88958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1334338
• LogD (pH = 7.4): 2.3538992
• Log P: 2.429273
• 摩尔折射率: 92.687 cm^3
• 极化性: 35.431835 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HBr
• 分类: Rare Derivatives of Natural Compounds