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

• ChemBase编号: 405911
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: c1(C(=O)N2C(CCOC)CCCC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1cc(NC(=O)COC)cc2c1n(cn2)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H31FN4O4/c1-34-12-10-21-5-3-4-11-31(21)26(33)22-13-20(29-24(32)16-35-2)14-23-25(22)30(17-28-23)15-18-6-8-19(27)9-7-18/h6-9,13-14,17,21H,3-5,10-12,15-16H2,1-2H3,(H,29,32)
• InChIKey: SWJPVRNWWBRSHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5726984
• LogD (pH = 7.4): 2.6341894
• Log P: 2.6350539
• 摩尔折射率: 132.6035 cm^3
• 极化性: 50.619495 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 3.11
• LOG S: -5.33
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7