N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 327257
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: N1(C(=O)CCC(C(=O)N(CCc2nc3c([nH]2)ccc(c3)F)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C24H27FN4O3/c1-28(12-11-22-26-19-9-8-18(25)13-20(19)27-22)24(31)17-7-10-23(30)29(15-17)14-16-5-3-4-6-21(16)32-2/h3-6,8-9,13,17H,7,10-12,14-15H2,1-2H3,(H,26,27)
• InChIKey: OAXOMHURDGBAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-1-(2-methoxybenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9080595
• LogD (pH = 7.4): 2.1341934
• Log P: 2.138111
• 摩尔折射率: 118.2988 cm^3
• 极化性: 46.514767 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.49
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6