3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 793693
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CCc2cc(no2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)CCc1onc(c1)O
• InChI: InChI=1S/C19H22N4O3/c1-12-4-2-6-15-18(12)21-19(20-15)13-5-3-9-23(11-13)17(25)8-7-14-10-16(24)22-26-14/h2,4,6,10,13H,3,5,7-9,11H2,1H3,(H,20,21)(H,22,24)
• InChIKey: WTHKJNWKDQPMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 5-{3-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 6.244058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9390235
• LogD (pH = 7.4): 1.1146425
• Log P: 1.9483376
• 摩尔折射率: 97.3847 cm^3
• 极化性: 37.80288 Å^3
• 极化表面积: 95.25 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.69
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4