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

• ChemBase编号: 682168
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)ncc(cc1F)F
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H20F2N4O2/c1-25-8-7-22-6-4-20-16(22)12-3-2-5-23(11-12)17(24)15-14(19)9-13(18)10-21-15/h4,6,9-10,12H,2-3,5,7-8,11H2,1H3
• InChIKey: GDUFGUYMXYIOIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3,5-difluoro-2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3,5-difluoro-2-({3-[1-(2-methoxyethyl)-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): 0.6731226
• LogD (pH = 7.4): 1.3039042
• Log P: 1.3317249
• 摩尔折射率: 87.8116 cm^3
• 极化性: 32.784714 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.74
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5