methyl 1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 572369
• 分子式: C24H25FN4O4
• 平均质量: 452.4781032
• 单一同位素质量: 452.18598352
• SMILES: n1(c2c(nc1)cc(C(=O)N1C(C(=O)OC)CCCC1)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1cc(NC(=O)C)c2c(c1)ncn2Cc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN4O4/c1-15(30)27-20-12-17(23(31)29-10-4-3-5-21(29)24(32)33-2)11-19-22(20)28(14-26-19)13-16-6-8-18(25)9-7-16/h6-9,11-12,14,21H,3-5,10,13H2,1-2H3,(H,27,30)
• InChIKey: YNSTWDAGRYYCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-carbonyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1,3-benzodiazole-5-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-{[7-(acetylamino)-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.445527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4936686
• LogD (pH = 7.4): 2.5711432
• Log P: 2.5722578
• 摩尔折射率: 121.17 cm^3
• 极化性: 46.333755 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.0
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5