N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 664925
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1c([nH]c2c1cc(C(=O)NC1CN(Cc3ccc(F)cc3)CCC1)cc2)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H23FN4O/c1-14-23-19-9-6-16(11-20(19)24-14)21(27)25-18-3-2-10-26(13-18)12-15-4-7-17(22)8-5-15/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,23,24)(H,25,27)
• InChIKey: MGKACFMSTPGILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(4-fluorobenzyl)piperidin-3-yl]-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7938288
• LogD (pH = 7.4): 2.567393
• Log P: 2.8082693
• 摩尔折射率: 103.4436 cm^3
• 极化性: 40.32707 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.91
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4