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

• ChemBase编号: 429180
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H20F2N4O/c21-14-7-8-17-18(10-14)25-19(24-17)20(27)23-15-5-3-9-26(12-15)11-13-4-1-2-6-16(13)22/h1-2,4,6-8,10,15H,3,5,9,11-12H2,(H,23,27)(H,24,25)
• InChIKey: AOJOHBFQWVJVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3H-1,3-benzodiazole-2-carboxamide
• 别名: 6-fluoro-N-[1-(2-fluorobenzyl)-3-piperidinyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.445588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6717675
• LogD (pH = 7.4): 3.0188372
• Log P: 3.0436025
• 摩尔折射率: 98.6965 cm^3
• 极化性: 38.24804 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: 3.24
• LOG S: -4.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4