N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 194471
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc2c(c3c(o2)cccc3)cc1OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)N1CCCCC1c1cccnc1)oc1c2cccc1
• InChI: InChI=1S/C24H23N3O3/c1-29-23-13-18-17-8-2-3-10-21(17)30-22(18)14-19(23)26-24(28)27-12-5-4-9-20(27)16-7-6-11-25-15-16/h2-3,6-8,10-11,13-15,20H,4-5,9,12H2,1H3,(H,26,28)
• InChIKey: CIRRHFCOGSZELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}-2-(pyridin-3-yl)piperidine-1-carboxamide

登记号

• PubChem SID: 164250381
• PubChem CID: 3270027

理论计算性质

• Acid pKa: 11.423508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6934712
• LogD (pH = 7.4): 3.7610352
• Log P: 3.7620268
• 摩尔折射率: 115.291 cm^3
• 极化性: 46.108147 Å^3
• 极化表面积: 67.6 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