3-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-2H-chromen-2-one

• ChemBase编号: 390683
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(c(c3)C)OC)C)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H25NO5/c1-15-11-19(12-16(2)23(15)30-3)22(27)18-8-6-10-26(14-18)24(28)20-13-17-7-4-5-9-21(17)31-25(20)29/h4-5,7,9,11-13,18H,6,8,10,14H2,1-3H3
• InChIKey: LAXMISLLPYERIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-2H-chromen-2-one
• IUPAC传统名: 3-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]chromen-2-one
• 别名: 3-{[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]carbonyl}-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 16.627218
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8634408
• LogD (pH = 7.4): 3.863441
• Log P: 3.863441
• 摩尔折射率: 117.8291 cm^3
• 极化性: 44.767628 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.58
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3