ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate

• ChemBase编号: 5640
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: Cc1ccc(nn1)N1CCC(CC1)CCOc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
• InChIKey: KCHIOGFOPPOUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate
• IUPAC传统名: pirodavir
• 别名: (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE

登记号

• PubChem SID: 160969067; 99444483
• PubChem CID: 71345

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4155614
• LogD (pH = 7.4): 3.448944
• Log P: 3.4493868
• 摩尔折射率: 107.3521 cm^3
• 极化性: 40.143055 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.49
• LOG S: -3.73
• 溶解度: 6.82e-02 g/l

详细说明

DrugBank - DB08012

Drug information: experimental