3-[4-(4-methoxyphenoxy)piperidin-1-yl]-6-methylpyridazine

• ChemBase编号: 627610
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(c2nnc(cc2)C)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-3-8-17(19-18-13)20-11-9-16(10-12-20)22-15-6-4-14(21-2)5-7-15/h3-8,16H,9-12H2,1-2H3
• InChIKey: DHAZVLWKINWCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenoxy)piperidin-1-yl]-6-methylpyridazine
• IUPAC传统名: 3-[4-(4-methoxyphenoxy)piperidin-1-yl]-6-methylpyridazine
• 别名: 3-[4-(4-methoxyphenoxy)-1-piperidinyl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0704994
• LogD (pH = 7.4): 2.1037738
• Log P: 2.104215
• 摩尔折射率: 87.5454 cm^3
• 极化性: 32.713654 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.45
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4