3-methyl-6-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyridazine

• ChemBase编号: 679499
• 分子式: C17H21N3S
• 平均质量: 299.43374
• 单一同位素质量: 299.14561869
• SMILES: N1(c2nnc(cc2)C)CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H21N3S/c1-13-5-3-4-6-16(13)21-15-9-11-20(12-10-15)17-8-7-14(2)18-19-17/h3-8,15H,9-12H2,1-2H3
• InChIKey: LZRZXDRZSDQHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyridazine
• 别名: 3-methyl-6-{4-[(2-methylphenyl)thio]-1-piperidinyl}pyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.319853
• LogD (pH = 7.4): 3.3531978
• Log P: 3.35364
• 摩尔折射率: 92.5175 cm^3
• 极化性: 34.340324 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.36
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3