1-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 718109
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCn2c(=O)cccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C20H21FN4O2/c21-14-7-8-15-16(13-14)23-20(22-15)17-5-1-4-11-25(17)19(27)9-12-24-10-3-2-6-18(24)26/h2-3,6-8,10,13,17H,1,4-5,9,11-12H2,(H,22,23)
• InChIKey: MWBMJNVIIPNJGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7756387
• LogD (pH = 7.4): 1.8832552
• Log P: 1.8848656
• 摩尔折射率: 100.2954 cm^3
• 极化性: 38.718758 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.33
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4