2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 523683
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H24N4O2/c1-12-6-4-8-17-19(12)22-20(21-17)15-7-5-9-24(11-15)18(25)10-16-13(2)23-26-14(16)3/h4,6,8,15H,5,7,9-11H2,1-3H3,(H,21,22)
• InChIKey: RLPIBYUPMDUHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 2-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9534552
• LogD (pH = 7.4): 2.288428
• Log P: 2.2952344
• 摩尔折射率: 100.199 cm^3
• 极化性: 38.87414 Å^3
• 极化表面积: 75.02 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: 2.52
• LOG S: -3.92
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3