2-(1H-1,3-benzodiazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 480203
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(cnc2c1cccc2)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN4O/c22-18-8-2-1-6-16(18)12-25-11-5-7-17(13-25)24-21(27)14-26-15-23-19-9-3-4-10-20(19)26/h1-4,6,8-10,15,17H,5,7,11-14H2,(H,24,27)
• InChIKey: UZWDFSFXAWVMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.708035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74949485
• LogD (pH = 7.4): 2.5104625
• Log P: 2.729281
• 摩尔折射率: 102.728 cm^3
• 极化性: 40.622063 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.56
• LOG S: -3.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5