N-{2-cyclobutyl-7-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 586699
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: n1(c(nc2c1c(C(=O)N1CCC(Oc3c(F)cccc3)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(CC1)Oc1ccccc1F)C)C1CCC1
• InChI: InChI=1S/C27H31FN4O4/c1-31-25-20(27(34)32-12-10-19(11-13-32)36-23-9-4-3-8-21(23)28)14-18(29-24(33)16-35-2)15-22(25)30-26(31)17-6-5-7-17/h3-4,8-9,14-15,17,19H,5-7,10-13,16H2,1-2H3,(H,29,33)
• InChIKey: JOWYCUSEWDOLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclobutyl-7-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{2-cyclobutyl-7-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-1-methyl-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-(2-cyclobutyl-7-{[4-(2-fluorophenoxy)-1-piperidinyl]carbonyl}-1-methyl-1H-benzimidazol-5-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8517928
• LogD (pH = 7.4): 2.9850776
• Log P: 2.9871042
• 摩尔折射率: 134.6949 cm^3
• 极化性: 51.642574 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 2.96
• LOG S: -6.92
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6