N-(2-fluoropyridin-3-yl)-3-(3-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 559815
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: C(=O)(N1CC(c2cc(ccc2)C)CCC1)Nc1c(nccc1)F
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)Nc1cccnc1F
• InChI: InChI=1S/C18H20FN3O/c1-13-5-2-6-14(11-13)15-7-4-10-22(12-15)18(23)21-16-8-3-9-20-17(16)19/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3,(H,21,23)
• InChIKey: WILMBXYOCAHGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoropyridin-3-yl)-3-(3-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-fluoropyridin-3-yl)-3-(3-methylphenyl)piperidine-1-carboxamide
• 别名: N-(2-fluoropyridin-3-yl)-3-(3-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.712757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5062847
• LogD (pH = 7.4): 3.5060866
• Log P: 3.5062873
• 摩尔折射率: 90.2151 cm^3
• 极化性: 33.099957 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: 2.99
• LOG S: -4.04
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2