1-{6-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoyl}piperidine-4-carboxylic acid

• ChemBase编号: 213355
• 分子式: C26H34N2O7
• 平均质量: 486.55736
• 单一同位素质量: 486.23660144
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCCCCC(=O)N1CCC(C(=O)O)CC1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCCCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C26H34N2O7/c1-16-13-20(34-3)24-17(2)19(26(33)35-21(24)14-16)15-22(29)27-10-6-4-5-7-23(30)28-11-8-18(9-12-28)25(31)32/h13-14,18H,4-12,15H2,1-3H3,(H,27,29)(H,31,32)
• InChIKey: IZBSPXAJROQGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{6-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]hexanoyl}piperidine-4-carboxylic acid

登记号

• PubChem SID: 164269265
• PubChem CID: 4967121

理论计算性质

• Acid pKa: 4.41534
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8639481
• LogD (pH = 7.4): -0.894727
• Log P: 1.9814299
• 摩尔折射率: 129.4159 cm^3
• 极化性: 49.874786 Å^3
• 极化表面积: 122.24 Å^2
• 可自由旋转的化学键: 10
• 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