1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase编号: 205987
• 分子式: C18H19ClN2O5
• 平均质量: 378.80686
• 单一同位素质量: 378.0982494
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C18H19ClN2O5/c1-9-11-6-13(19)14(22)8-15(11)26-18(25)12(9)7-16(23)21-4-2-10(3-5-21)17(20)24/h6,8,10,22H,2-5,7H2,1H3,(H2,20,24)
• InChIKey: XFYZFVDDYPBOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164261897
• PubChem CID: 5582158

理论计算性质

• Acid pKa: 6.2130914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7334581
• LogD (pH = 7.4): -0.35722646
• Log P: 0.8096885
• 摩尔折射率: 95.0595 cm^3
• 极化性: 36.564545 Å^3
• 极化表面积: 109.93 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

• 分类: Derivatives & analogs of Natural Compounds