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

• ChemBase编号: 538225
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cccc3)CC2)ncccc1O
• Canonical SMILES: Fc1ccccc1CN1CCC(C1)CNC(=O)c1ncccc1O
• InChI: InChI=1S/C18H20FN3O2/c19-15-5-2-1-4-14(15)12-22-9-7-13(11-22)10-21-18(24)17-16(23)6-3-8-20-17/h1-6,8,13,23H,7,9-12H2,(H,21,24)
• InChIKey: DNBCLNUWNIGCAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.395634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1430081
• LogD (pH = 7.4): 1.6863334
• Log P: 1.7657893
• 摩尔折射率: 89.8834 cm^3
• 极化性: 33.98992 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.9
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5