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

• ChemBase编号: 448067
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2nc(oc2)C)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-18-14(11-22-12)10-21-8-4-5-13(9-21)17-19-15-6-2-3-7-16(15)20-17/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,19,20)
• InChIKey: YTSDTVYUHWXMEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.281877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48228765
• LogD (pH = 7.4): 1.4229733
• Log P: 1.8960031
• 摩尔折射率: 84.222 cm^3
• 极化性: 33.75152 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: 1.59
• LOG S: -1.71
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3