(3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 574877
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1ncc[nH]1
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)Cc1ncc[nH]1)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O3/c18-13-1-3-14(4-2-13)21-16(23)11-7-12(17(24)25)9-22(8-11)10-15-19-5-6-20-15/h1-6,11-12H,7-10H2,(H,19,20)(H,21,23)(H,24,25)/t11-,12-/m0/s1
• InChIKey: WMPUSSAAEBSLJV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-(1H-imidazol-2-ylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.958152
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2719783
• LogD (pH = 7.4): -1.5164078
• Log P: -1.2761768
• 摩尔折射率: 89.69 cm^3
• 极化性: 33.72687 Å^3
• 极化表面积: 98.32 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: 0.73
• LOG S: -2.35
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5