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

• ChemBase编号: 375943
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: N1(c2nnc(cc2)C)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)c1ccc(nn1)C
• InChI: InChI=1S/C17H20FN3O/c1-13-4-9-17(20-19-13)21-10-2-3-14(11-21)12-22-16-7-5-15(18)6-8-16/h4-9,14H,2-3,10-12H2,1H3
• InChIKey: KSCRUBKDWRNNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-6-methylpyridazine
• IUPAC传统名: 3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-6-methylpyridazine
• 别名: 3-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8731425
• LogD (pH = 7.4): 2.906306
• Log P: 2.9067457
• 摩尔折射率: 86.0178 cm^3
• 极化性: 31.701366 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.95
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4