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

• ChemBase编号: 330611
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C23H25FN4O3/c1-27(14-21-25-19-8-7-17(24)11-20(19)26-21)23(30)16-6-9-22(29)28(13-16)12-15-4-3-5-18(10-15)31-2/h3-5,7-8,10-11,16H,6,9,12-14H2,1-2H3,(H,25,26)
• InChIKey: JNRJTBLXMNPCKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.069265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7513088
• LogD (pH = 7.4): 1.8987353
• Log P: 1.9010985
• 摩尔折射率: 113.5994 cm^3
• 极化性: 44.675896 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.61
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5