3-fluoro-5-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 369164
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2cc(F)cnc2)CCC1
• Canonical SMILES: Fc1cncc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H20FN5O/c21-18-9-17(11-23-12-18)20(27)26-7-2-4-16(14-26)19-24-6-8-25(19)13-15-3-1-5-22-10-15/h1,3,5-6,8-12,16H,2,4,7,13-14H2
• InChIKey: XTTJJHMCMMEANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-fluoro-5-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3-fluoro-5-({3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54211146
• LogD (pH = 7.4): 1.3277185
• Log P: 1.3569489
• 摩尔折射率: 99.3794 cm^3
• 极化性: 37.292236 Å^3
• 极化表面积: 63.91 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: 0
• Log P: -0.01
• LOG S: -1.87
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4