3-(1-methyl-1H-imidazol-2-yl)-6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyridazine

• ChemBase编号: 371973
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2nnc(N3CC(COc4cc(ccc4)C)CCC3)cc2)n(ccn1)C
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C21H25N5O/c1-16-5-3-7-18(13-16)27-15-17-6-4-11-26(14-17)20-9-8-19(23-24-20)21-22-10-12-25(21)2/h3,5,7-10,12-13,17H,4,6,11,14-15H2,1-2H3
• InChIKey: ZCHKSGPPLIBDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyridazine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyridazine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-6-{3-[(3-methylphenoxy)methyl]piperidin-1-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6599555
• LogD (pH = 7.4): 3.6618967
• Log P: 3.6619215
• 摩尔折射率: 118.8322 cm^3
• 极化性: 40.893017 Å^3
• 极化表面积: 56.07 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: 3.39
• LOG S: -4.75
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5