1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 424331
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C20H23N5O3/c1-15-4-6-17(7-5-15)27-12-16-3-2-10-24(11-16)20(26)13-28-19-9-8-18-22-21-14-25(18)23-19/h4-9,14,16H,2-3,10-13H2,1H3
• InChIKey: OOZZBSVXTCNDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 6-(2-{3-[(4-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethoxy)[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 16.522036
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9154415
• LogD (pH = 7.4): 1.9154896
• Log P: 1.9154902
• 摩尔折射率: 116.2113 cm^3
• 极化性: 39.47232 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.34
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 6