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

• ChemBase编号: 581420
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2cc(no2)O)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H19FN4O3/c19-11-4-6-13-14(9-11)21-18(20-13)15-3-1-2-8-23(15)17(25)7-5-12-10-16(24)22-26-12/h4,6,9-10,15H,1-3,5,7-8H2,(H,20,21)(H,22,24)
• InChIKey: CDIBICJEKZJDTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.0498605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.145367
• LogD (pH = 7.4): 1.0654669
• Log P: 2.0658522
• 摩尔折射率: 92.3039 cm^3
• 极化性: 35.745415 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: 2.0
• LOG S: -3.52
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4