N-{2,2,2-trifluoro-1-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 760141
• 分子式: C16H19F4N3O
• 平均质量: 345.3351728
• 单一同位素质量: 345.14642512
• SMILES: C1(=CCCN(C1)CCCF)C(NC(=O)c1ccncc1)C(F)(F)F
• Canonical SMILES: FCCCN1CCC=C(C1)C(C(F)(F)F)NC(=O)c1ccncc1
• InChI: InChI=1S/C16H19F4N3O/c17-6-2-10-23-9-1-3-13(11-23)14(16(18,19)20)22-15(24)12-4-7-21-8-5-12/h3-5,7-8,14H,1-2,6,9-11H2,(H,22,24)
• InChIKey: STCGAFUNXVJMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2,2,2-trifluoro-1-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{2,2,2-trifluoro-1-[1-(3-fluoropropyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}pyridine-4-carboxamide
• 别名: N-{2,2,2-trifluoro-1-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.160068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83294874
• LogD (pH = 7.4): 0.89439195
• Log P: 1.4213911
• 摩尔折射率: 83.3502 cm^3
• 极化性: 30.320108 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.98
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5