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

• ChemBase编号: 315275
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(c2nnc(cc2)C)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)c1ccc(nn1)C
• InChI: InChI=1S/C18H23N3O2/c1-14-5-10-18(20-19-14)21-11-3-4-15(12-21)13-23-17-8-6-16(22-2)7-9-17/h5-10,15H,3-4,11-13H2,1-2H3
• InChIKey: KBKKUXRZEONHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-6-methylpyridazine
• IUPAC传统名: 3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-6-methylpyridazine
• 别名: 3-{3-[(4-methoxyphenoxy)methyl]-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): 2.5727694
• LogD (pH = 7.4): 2.6059327
• Log P: 2.6063724
• 摩尔折射率: 92.2646 cm^3
• 极化性: 34.554733 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.9
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5