N-(3-acetamido-4-fluorophenyl)-4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 658974
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H22FN5O3/c1-13(25)21-16-10-14(2-3-15(16)19)22-17(26)24-7-4-18(27,5-8-24)11-23-9-6-20-12-23/h2-3,6,9-10,12,27H,4-5,7-8,11H2,1H3,(H,21,25)(H,22,26)
• InChIKey: YAZUXBNPZKLQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-fluorophenyl)-4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetamido-4-fluorophenyl)-4-hydroxy-4-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-[3-(acetylamino)-4-fluorophenyl]-4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.913544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6763382
• LogD (pH = 7.4): -0.21185964
• Log P: -0.14606969
• 摩尔折射率: 100.0249 cm^3
• 极化性: 36.42774 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.95
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 4