1-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 202634
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H22N2O5/c1-11-14-3-2-13(22)10-16(14)26-19(25)15(11)4-5-17(23)21-8-6-12(7-9-21)18(20)24/h2-3,10,12,22H,4-9H2,1H3,(H2,20,24)
• InChIKey: VJVYVQJGRPSKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164258544
• PubChem CID: 5574138

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6479299
• LogD (pH = 7.4): 0.4988441
• Log P: 0.6502125
• 摩尔折射率: 94.8557 cm^3
• 极化性: 36.45583 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 4
• 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