2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 511526
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2c(onc2C)C)CCC1
• Canonical SMILES: Cc1noc(c1CN1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H22N4O/c1-12-15(13(2)23-21-12)11-22-9-5-6-14(10-22)18-19-16-7-3-4-8-17(16)20-18/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,19,20)
• InChIKey: BVCDZVOQFSBUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.282007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.839653
• LogD (pH = 7.4): 1.0595263
• Log P: 2.445052
• 摩尔折射率: 90.7773 cm^3
• 极化性: 35.517216 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.34
• LOG S: -3.66
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3