6,7-dimethyl-2-(1,2,3,6-tetrahydropyridin-1-ylmethyl)-1H-1,3-benzodiazole

• ChemBase编号: 647271
• 分子式: C15H19N3
• 平均质量: 241.33146
• 单一同位素质量: 241.15789762
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC=CCC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCC=CC1
• InChI: InChI=1S/C15H19N3/c1-11-6-7-13-15(12(11)2)17-14(16-13)10-18-8-4-3-5-9-18/h3-4,6-7H,5,8-10H2,1-2H3,(H,16,17)
• InChIKey: OYZHGILJOOMDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-(1,2,3,6-tetrahydropyridin-1-ylmethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4,5-dimethyl-3H-1,3-benzodiazole
• 别名: 2-(3,6-dihydropyridin-1(2H)-ylmethyl)-6,7-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.074069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4813409
• LogD (pH = 7.4): 2.805955
• Log P: 2.945262
• 摩尔折射率: 76.0252 cm^3
• 极化性: 29.848904 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 3.26
• LOG S: -2.73
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2