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

• ChemBase编号: 555494
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H19F2N5O/c21-16-11-17(22)18(25-12-16)20(28)26-8-3-15(4-9-26)19-24-7-10-27(19)13-14-1-5-23-6-2-14/h1-2,5-7,10-12,15H,3-4,8-9,13H2
• InChIKey: QBHDNEABTWKKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3,5-difluoro-2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3,5-difluoro-2-({4-[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): 0.79991513
• LogD (pH = 7.4): 1.6963063
• Log P: 1.7295936
• 摩尔折射率: 99.3778 cm^3
• 极化性: 37.027836 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: -0.15
• LOG S: -1.88
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4