5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 526493
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cnc(C#N)cc2)CCCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H16FN5O/c20-13-5-7-15-16(9-13)24-18(23-15)17-3-1-2-8-25(17)19(26)12-4-6-14(10-21)22-11-12/h4-7,9,11,17H,1-3,8H2,(H,23,24)
• InChIKey: ZTPRXCJFPWFMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 11.467013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4752643
• LogD (pH = 7.4): 2.582825
• Log P: 2.5844345
• 摩尔折射率: 93.0763 cm^3
• 极化性: 36.149784 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.16
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 2