ethyl N-{[(3S,4S)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl}carbamate

• ChemBase编号: 519222
• 分子式: C17H21FN4O4
• 平均质量: 364.3714432
• 单一同位素质量: 364.15468339
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1C[C@H]([C@H](CNC(=O)OCC)CC1)O
• Canonical SMILES: CCOC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C17H21FN4O4/c1-2-26-17(25)19-8-10-5-6-22(9-14(10)23)16(24)15-20-12-4-3-11(18)7-13(12)21-15/h3-4,7,10,14,23H,2,5-6,8-9H2,1H3,(H,19,25)(H,20,21)/t10-,14+/m0/s1
• InChIKey: HZPZQGDPHASXMT-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[(3S,4S)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl}carbamate
• IUPAC传统名: ethyl N-{[(3S,4S)-1-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl}carbamate
• 别名: ethyl ({(3S*,4S*)-1-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-3-hydroxypiperidin-4-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 8.391136
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.51041174
• LogD (pH = 7.4): 0.4743094
• Log P: 0.5111206
• 摩尔折射率: 90.8124 cm^3
• 极化性: 35.6138 Å^3
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.27
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 5