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

• ChemBase编号: 505143
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N4O/c1-13-9-15(23-21-13)12-22-8-4-5-14(11-22)10-18-19-16-6-2-3-7-17(16)20-18/h2-3,6-7,9,14H,4-5,8,10-12H2,1H3,(H,19,20)
• InChIKey: PMYQQHJVFSWRJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1498601
• LogD (pH = 7.4): 1.0557573
• Log P: 2.2761395
• 摩尔折射率: 90.1572 cm^3
• 极化性: 35.597286 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.27
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4