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

• ChemBase编号: 5642
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: Cc1ccc(nn1)N1CCC(CC1)CCCCOc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCCCCC1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
• InChIKey: AQILFLLHLFBLLG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444485; 160969069
• PubChem CID: 449026

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.304699
• LogD (pH = 7.4): 4.3380814
• Log P: 4.3385243
• 摩尔折射率: 116.5541 cm^3
• 极化性: 43.823612 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.05
• LOG S: -4.29
• 溶解度: 2.03e-02 g/l

详细说明

DrugBank - DB08014

Drug information: experimental