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

• ChemBase编号: 531019
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1n(ccn1)C
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1nccn1C)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O3/c1-22-7-6-20-16(22)11-23-9-12(8-13(10-23)18(25)26)17(24)21-15-4-2-14(19)3-5-15/h2-7,12-13H,8-11H2,1H3,(H,21,24)(H,25,26)/t12-,13+/m1/s1
• InChIKey: AAEOLOSKXXHZJP-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9977021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2075202
• LogD (pH = 7.4): -1.3835762
• Log P: -1.2097616
• 摩尔折射率: 94.5867 cm^3
• 极化性: 35.477573 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5