N-(3-fluoro-4-methylphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 642613
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)Nc1cc(c(cc1)C)F
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C18H20FN3O/c1-13-2-3-16(12-17(13)19)21-18(23)22-10-6-15(7-11-22)14-4-8-20-9-5-14/h2-5,8-9,12,15H,6-7,10-11H2,1H3,(H,21,23)
• InChIKey: GWBARKIHYKRUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-(3-fluoro-4-methylphenyl)-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.256104
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9192615
• LogD (pH = 7.4): 3.0326865
• Log P: 3.0344028
• 摩尔折射率: 89.2774 cm^3
• 极化性: 33.098427 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2