N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyridine-3-carboxamide

• ChemBase编号: 415002
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cccc3)CC2)cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN3O/c1-14-8-17(11-21-9-14)19(24)22-10-15-6-7-23(12-15)13-16-4-2-3-5-18(16)20/h2-5,8-9,11,15H,6-7,10,12-13H2,1H3,(H,22,24)
• InChIKey: FPPNVXITJQFVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyridine-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-5-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.93387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29576218
• LogD (pH = 7.4): 1.4905963
• Log P: 2.294881
• 摩尔折射率: 93.3157 cm^3
• 极化性: 35.11973 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.62
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5