2-(4-fluorophenyl)-N-{[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

• ChemBase编号: 741991
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: n1c(c[nH]c1)CN1CC(=CCC1)CNC(=O)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCC1=CCCN(C1)Cc1nc[nH]c1
• InChI: InChI=1S/C18H21FN4O/c19-16-5-3-14(4-6-16)8-18(24)21-9-15-2-1-7-23(11-15)12-17-10-20-13-22-17/h2-6,10,13H,1,7-9,11-12H2,(H,20,22)(H,21,24)
• InChIKey: CCZWZDYCRJWALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{[1-(1H-imidazol-4-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-fluorophenyl)-N-{[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.902896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21608539
• LogD (pH = 7.4): 1.0173796
• Log P: 1.173593
• 摩尔折射率: 92.2342 cm^3
• 极化性: 34.730278 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6