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

• ChemBase编号: 204418
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1)CCCC3
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C22H26N2O5/c1-13-18(28-12-19(25)24-10-8-14(9-11-24)21(23)26)7-6-16-15-4-2-3-5-17(15)22(27)29-20(13)16/h6-7,14H,2-5,8-12H2,1H3,(H2,23,26)
• InChIKey: ZWCMEFQMFZUKDZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260328
• PubChem CID: 1768699

理论计算性质

• Acid pKa: 15.685336
• 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: 41.235176 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