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

• ChemBase编号: 410577
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N1CCC(CC1)C(O)CC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCC(CC1)C(CC)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H31FN4O4/c1-3-23(32)18-8-10-30(11-9-18)26(34)21-12-20(29-24(33)15-35-2)13-22-25(21)31(16-28-22)14-17-4-6-19(27)7-5-17/h4-7,12-13,16,18,23,32H,3,8-11,14-15H2,1-2H3,(H,29,33)
• InChIKey: NYHJYGFLELBDQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3669348
• LogD (pH = 7.4): 2.4288237
• Log P: 2.4296942
• 摩尔折射率: 132.3675 cm^3
• 极化性: 50.54839 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.87
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6