N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpiperidine-3-carboxamide

• ChemBase编号: 407839
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(c(nc([nH]1)CNC(=O)C1CN(CCC1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C22H24FN5O/c1-28-11-5-7-16(14-28)22(29)25-13-19-26-20(15-6-4-8-17(23)12-15)21(27-19)18-9-2-3-10-24-18/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,25,29)(H,26,27)
• InChIKey: FKXUOAWLONQEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.921049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87355447
• LogD (pH = 7.4): 0.650124
• Log P: 2.3218699
• 摩尔折射率: 109.2947 cm^3
• 极化性: 44.541836 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.42
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5