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

• ChemBase编号: 664476
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C25H29FN4O/c1-19-6-4-8-21(16-19)30-15-13-27-24(30)18-29-14-5-7-20(17-29)11-12-25(31)28-23-10-3-2-9-22(23)26/h2-4,6,8-10,13,15-16,20H,5,7,11-12,14,17-18H2,1H3,(H,28,31)
• InChIKey: LKPLFMDSJQEBSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.974426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.64566
• LogD (pH = 7.4): 4.2514696
• Log P: 4.6256332
• 摩尔折射率: 132.892 cm^3
• 极化性: 46.990448 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: 4.19
• LOG S: -5.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7