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

• ChemBase编号: 378504
• 分子式: C18H17F2N5OS
• 平均质量: 389.4222864
• 单一同位素质量: 389.11218763
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H17F2N5OS/c19-13-6-15(20)16(22-7-13)18(26)25-4-1-2-12(8-25)17-21-3-5-24(17)9-14-10-27-11-23-14/h3,5-7,10-12H,1-2,4,8-9H2
• InChIKey: RXMSZKVXRUCMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3,5-difluoro-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3,5-difluoro-2-({3-[1-(1,3-thiazol-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): 1.2023833
• LogD (pH = 7.4): 1.8176084
• Log P: 1.8434383
• 摩尔折射率: 96.0669 cm^3
• 极化性: 35.80509 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: -0.39
• LOG S: -3.02
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4