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

• ChemBase编号: 733738
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)CCc1c(C)noc1C
• InChI: InChI=1S/C21H26N4O2/c1-13-5-4-6-18-20(13)23-21(22-18)16-9-11-25(12-10-16)19(26)8-7-17-14(2)24-27-15(17)3/h4-6,16H,7-12H2,1-3H3,(H,22,23)
• InChIKey: JBKPEAWPNIFTLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2283952
• LogD (pH = 7.4): 2.576672
• Log P: 2.5838957
• 摩尔折射率: 104.954 cm^3
• 极化性: 40.717148 Å^3
• 极化表面积: 75.02 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: 2.99
• LOG S: -4.42
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4