N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 331373
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cccc3)CCC2)c(nc[nH]1)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H23FN4O/c1-13-17(22-12-21-13)18(24)20-9-14-5-4-8-23(10-14)11-15-6-2-3-7-16(15)19/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: FYPNKEJQHISOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.96578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.285549
• LogD (pH = 7.4): 0.6057509
• Log P: 1.376602
• 摩尔折射率: 92.4562 cm^3
• 极化性: 34.695618 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.19
• LOG S: -3.48
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5