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

• ChemBase编号: 542000
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(Cc2c(F)cccc2)CC(CNC(=O)c2ncccc2C)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(C1)CNC(=O)c1ncccc1C
• InChI: InChI=1S/C19H22FN3O/c1-14-5-4-9-21-18(14)19(24)22-11-15-8-10-23(12-15)13-16-6-2-3-7-17(16)20/h2-7,9,15H,8,10-13H2,1H3,(H,22,24)
• InChIKey: XGLORYHUMSHCJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9598675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11513647
• LogD (pH = 7.4): 1.8874806
• Log P: 2.6807315
• 摩尔折射率: 92.9437 cm^3
• 极化性: 35.12533 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: 2.15
• LOG S: -3.42
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5