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

• ChemBase编号: 418368
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(Cc2c(onc2C)C)CC1
• Canonical SMILES: Cc1noc(c1CN1CCC(CC1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H24N4O/c1-13-16(14(2)24-21-13)12-23-10-8-15(9-11-23)19-20-17-6-4-5-7-18(17)22(19)3/h4-7,15H,8-12H2,1-3H3
• InChIKey: OHHRCFRITBUIGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7278606
• LogD (pH = 7.4): 1.3480834
• Log P: 2.5128207
• 摩尔折射率: 95.828 cm^3
• 极化性: 37.279785 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: 2.8
• LOG S: -2.95
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3