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

• ChemBase编号: 418728
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)[nH]cnc1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1cnc[nH]1)CC1CCCO1
• InChI: InChI=1S/C22H29FN4O2/c23-20-6-2-1-4-18(20)14-26-9-7-17(8-10-26)13-27(15-19-5-3-11-29-19)22(28)21-12-24-16-25-21/h1-2,4,6,12,16-17,19H,3,5,7-11,13-15H2,(H,24,25)
• InChIKey: OHSVOMWBJGWQGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7872589
• LogD (pH = 7.4): 1.1168112
• Log P: 1.6838899
• 摩尔折射率: 111.1149 cm^3
• 极化性: 42.108135 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.27
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7