1-methyl-2-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 355347
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc2c(n1C)cccc2)C1CN(Cc2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N4O/c1-13-10-15(23-20-13)12-22-9-5-6-14(11-22)18-19-16-7-3-4-8-17(16)21(18)2/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3
• InChIKey: LEXZBJMOIMAEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-1,3-benzodiazole
• 别名: 1-methyl-2-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.64411235
• LogD (pH = 7.4): 1.2806637
• Log P: 2.3891678
• 摩尔折射率: 90.4018 cm^3
• 极化性: 35.514755 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.54
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3