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

• ChemBase编号: 521103
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H22N4O/c1-12-5-3-7-16-17(12)20-18(19-16)14-6-4-8-22(10-14)11-15-9-13(2)21-23-15/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: OAQNOZUOTLJFCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.75996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4984332
• LogD (pH = 7.4): 1.5941736
• Log P: 2.678913
• 摩尔折射率: 90.5463 cm^3
• 极化性: 35.51778 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: 2.42
• LOG S: -2.52
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3