ethyl 4-{7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-amido}piperidine-1-carboxylate

• ChemBase编号: 508250
• 分子式: C25H28FN5O4
• 平均质量: 481.5193232
• 单一同位素质量: 481.21253262
• SMILES: n1(c2c(nc1)cc(C(=O)NC1CCN(C(=O)OCC)CC1)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cc(NC(=O)C)c2c(c1)ncn2Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN5O4/c1-3-35-25(34)30-10-8-20(9-11-30)29-24(33)18-12-21-23(22(13-18)28-16(2)32)31(15-27-21)14-17-4-6-19(26)7-5-17/h4-7,12-13,15,20H,3,8-11,14H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: IBTFESRXHINNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{7-acetamido-1-[(4-fluorophenyl)methyl]-1,3-benzodiazole-5-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[7-(acetylamino)-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.442041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8095853
• LogD (pH = 7.4): 1.8910029
• Log P: 1.8921814
• 摩尔折射率: 129.6268 cm^3
• 极化性: 49.31864 Å^3

Provided by Chembridge

• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 3.25
• LOG S: -7.5