1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-[2-(piperidin-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 350814
• 分子式: C25H30FN5O3
• 平均质量: 467.5358032
• 单一同位素质量: 467.23326807
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCCN1CCCCC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCN1CCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN5O3/c1-34-16-23(32)29-20-13-21(25(33)27-9-12-30-10-3-2-4-11-30)24-22(14-20)28-17-31(24)15-18-5-7-19(26)8-6-18/h5-8,13-14,17H,2-4,9-12,15-16H2,1H3,(H,27,33)(H,29,32)
• InChIKey: MLZLTQVUDJTKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-[2-(piperidin-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-[2-(piperidin-1-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-[2-(1-piperidinyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42239752
• LogD (pH = 7.4): 1.4093955
• Log P: 2.357271
• 摩尔折射率: 130.1468 cm^3
• 极化性: 49.6009 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.67
• LOG S: -5.14
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8