3-(2-ethyl-1H-imidazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 393663
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(c(ncc1)CC)CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H27FN4O/c1-2-19-22-10-13-25(19)12-9-20(26)23-17-7-5-11-24(15-17)14-16-6-3-4-8-18(16)21/h3-4,6,8,10,13,17H,2,5,7,9,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: YDXPYFVRBVRXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.008624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38281867
• LogD (pH = 7.4): 1.9453695
• Log P: 2.385166
• 摩尔折射率: 100.5393 cm^3
• 极化性: 38.574944 Å^3
• 极化表面积: 50.16 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: 2.96
• LOG S: -3.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6