N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 525963
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C(=O)(c1cnc(cc1)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN3O/c1-14-8-9-15(11-21-14)19(24)22-17-6-4-10-23(13-17)12-16-5-2-3-7-18(16)20/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3,(H,22,24)
• InChIKey: ZZUFWTHXERZRAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-methylpyridine-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.234749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7243029
• LogD (pH = 7.4): 2.1479404
• Log P: 2.312644
• 摩尔折射率: 92.527 cm^3
• 极化性: 35.119637 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.59
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4