3,5-difluoro-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 526448
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H19F2N5O/c21-16-10-17(22)18(25-11-16)20(28)27-8-1-2-15(13-27)19-24-7-9-26(19)12-14-3-5-23-6-4-14/h3-7,9-11,15H,1-2,8,12-13H2
• InChIKey: XZPPROQXUGSXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3,5-difluoro-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3,5-difluoro-2-({3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9698441
• LogD (pH = 7.4): 1.8538203
• Log P: 1.8855011
• 摩尔折射率: 99.2238 cm^3
• 极化性: 37.027744 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: -0.1
• LOG S: -1.92
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4