3-methyl-6-(3-methyl-3-phenylpiperidin-1-yl)pyridazine

• ChemBase编号: 721728
• 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(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H21N3/c1-14-9-10-16(19-18-14)20-12-6-11-17(2,13-20)15-7-4-3-5-8-15/h3-5,7-10H,6,11-13H2,1-2H3
• InChIKey: LAWKMQVRBMTEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(3-methyl-3-phenylpiperidin-1-yl)pyridazine
• IUPAC传统名: 3-methyl-6-(3-methyl-3-phenylpiperidin-1-yl)pyridazine
• 别名: 3-methyl-6-(3-methyl-3-phenylpiperidin-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3035505
• LogD (pH = 7.4): 3.3363836
• Log P: 3.3368187
• 摩尔折射率: 84.2047 cm^3
• 极化性: 31.301039 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: 3.43
• LOG S: -5.39
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2