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

• ChemBase编号: 5641
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: Cc1ccc(nn1)N1CCC(CC1)CCCOc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCCCC1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
• InChIKey: UEIUDEUUVLYRFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160969068; 99444484
• PubChem CID: 130188

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.86013
• LogD (pH = 7.4): 3.8935127
• Log P: 3.8939555
• 摩尔折射率: 111.9531 cm^3
• 极化性: 41.98307 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.73
• LOG S: -4.0
• 溶解度: 3.80e-02 g/l

详细说明

DrugBank - DB08013

Drug information: experimental