1-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetyl]piperidine-4-carboxamide

• ChemBase编号: 204801
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N1CCC(C(=O)N)CC1)C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C22H26N2O5/c1-13-10-17(28-12-19(25)24-8-6-14(7-9-24)21(23)26)20-15-4-2-3-5-16(15)22(27)29-18(20)11-13/h10-11,14H,2-9,12H2,1H3,(H2,23,26)
• InChIKey: TVYUVMFWUPOERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164260711
• PubChem CID: 1770433

理论计算性质

• Acid pKa: 15.668041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6440268
• LogD (pH = 7.4): 1.6440271
• Log P: 1.6440271
• 摩尔折射率: 106.9962 cm^3
• 极化性: 41.235245 Å^3
• 极化表面积: 98.93 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