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

• ChemBase编号: 628496
• 分子式: C22H21FN2O4
• 平均质量: 396.4115432
• 单一同位素质量: 396.14853538
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1oc2c(c1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1CN(Cc2cc3c(o2)cccc3)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C22H21FN2O4/c23-17-5-7-18(8-6-17)24-21(26)15-9-16(22(27)28)12-25(11-15)13-19-10-14-3-1-2-4-20(14)29-19/h1-8,10,15-16H,9,11-13H2,(H,24,26)(H,27,28)/t15-,16-/m0/s1
• InChIKey: QUBKVKLVPOZJFK-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6354082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44481432
• LogD (pH = 7.4): 0.4445026
• Log P: 0.44800794
• 摩尔折射率: 106.1268 cm^3
• 极化性: 41.199997 Å^3
• 极化表面积: 82.78 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: 2.83
• LOG S: -4.51
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5