N-[1-ethyl-2-(2-fluorophenyl)-5-[2-(hydroxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase编号: 316772
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: c1(n(c2c(n1)cc(C(=O)N1C(CO)CCCC1)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1cc(NC(=O)C)c2c(c1)nc(n2CC)c1ccccc1F
• InChI: InChI=1S/C24H27FN4O3/c1-3-28-22-20(26-15(2)31)12-16(24(32)29-11-7-6-8-17(29)14-30)13-21(22)27-23(28)18-9-4-5-10-19(18)25/h4-5,9-10,12-13,17,30H,3,6-8,11,14H2,1-2H3,(H,26,31)
• InChIKey: IAEHYVCXWFQXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-ethyl-2-(2-fluorophenyl)-5-[2-(hydroxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC传统名: N-[3-ethyl-2-(2-fluorophenyl)-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1,3-benzodiazol-4-yl]acetamide
• 别名: N-(1-ethyl-2-(2-fluorophenyl)-5-{[2-(hydroxymethyl)-1-piperidinyl]carbonyl}-1H-benzimidazol-7-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.456785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7530565
• LogD (pH = 7.4): 2.7630613
• Log P: 2.763194
• 摩尔折射率: 131.7711 cm^3
• 极化性: 46.830227 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.62
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4