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

• ChemBase编号: 565580
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)c1ncc[nH]1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1ncc[nH]1)CC1CCCO1
• InChI: InChI=1S/C22H29FN4O2/c23-20-6-2-1-4-18(20)15-26-11-7-17(8-12-26)14-27(16-19-5-3-13-29-19)22(28)21-24-9-10-25-21/h1-2,4,6,9-10,17,19H,3,5,7-8,11-16H2,(H,24,25)
• InChIKey: KYKHOGBSDIKKBZ-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-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-imidazole-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.55
• 极化表面积: 61.46 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.828151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18856785
• LogD (pH = 7.4): 1.5787017
• Log P: 2.2003884
• 摩尔折射率: 110.7146 cm^3
• 极化性: 42.11244 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7