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

• ChemBase编号: 364320
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(Cc2onc(c2)C)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N4O/c1-13-11-15(23-20-13)12-22-9-7-14(8-10-22)18-19-16-5-3-4-6-17(16)21(18)2/h3-6,11,14H,7-10,12H2,1-2H3
• InChIKey: SHNFCEUEMGRNFJ-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-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1,3-benzodiazole
• 别名: 1-methyl-2-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-yl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7220371
• LogD (pH = 7.4): 1.3812532
• Log P: 2.2332604
• 摩尔折射率: 90.5558 cm^3
• 极化性: 35.51491 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: 2.34
• LOG S: -2.45
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3