3-methyl-6-[3-(2-methylphenyl)piperidin-1-yl]pyridazine

• ChemBase编号: 671222
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: N1(c2nnc(cc2)C)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C17H21N3/c1-13-6-3-4-8-16(13)15-7-5-11-20(12-15)17-10-9-14(2)18-19-17/h3-4,6,8-10,15H,5,7,11-12H2,1-2H3
• InChIKey: RDYXKAVKMRQBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[3-(2-methylphenyl)piperidin-1-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[3-(2-methylphenyl)piperidin-1-yl]pyridazine
• 别名: 3-methyl-6-[3-(2-methylphenyl)-1-piperidinyl]pyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.438797
• LogD (pH = 7.4): 3.4718018
• Log P: 3.4722393
• 摩尔折射率: 84.8478 cm^3
• 极化性: 31.222551 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.01
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2