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

• ChemBase编号: 395350
• 分子式: C24H26FN5O4
• 平均质量: 467.4927432
• 单一同位素质量: 467.19688256
• SMILES: c1(C(=O)N2CC(C(=O)N)CCC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCC(C1)C(=O)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H26FN5O4/c1-34-13-21(31)28-18-9-19(24(33)29-8-2-3-16(12-29)23(26)32)22-20(10-18)27-14-30(22)11-15-4-6-17(25)7-5-15/h4-7,9-10,14,16H,2-3,8,11-13H2,1H3,(H2,26,32)(H,28,31)
• InChIKey: QCNUYZBLFWIAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carbonyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-1,3-benzodiazole-4-carbonyl}piperidine-3-carboxamide
• 别名: 1-({1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-1H-benzimidazol-7-yl}carbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.374096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0713266
• LogD (pH = 7.4): 1.1331425
• Log P: 1.1340119
• 摩尔折射率: 124.9325 cm^3
• 极化性: 47.48475 Å^3
• 极化表面积: 119.55 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: 6
• 质子供体: 2
• Log P: 1.44
• LOG S: -4.46
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 6