3-fluoro-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 729399
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2c(F)cncc2)CCC1
• Canonical SMILES: Fc1cnccc1C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H20FN5O/c21-18-12-23-8-5-17(18)20(27)26-10-1-2-16(14-26)19-24-9-11-25(19)13-15-3-6-22-7-4-15/h3-9,11-12,16H,1-2,10,13-14H2
• InChIKey: FTIOSADCYZBZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-fluoro-4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3-fluoro-4-({3-[1-(4-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): 0.44126296
• LogD (pH = 7.4): 1.3252677
• Log P: 1.3569489
• 摩尔折射率: 99.3794 cm^3
• 极化性: 37.290962 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: -0.73
• LOG S: -1.25
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4