(3S,5R)-5-(cyclopropylcarbamoyl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 329895
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: N1(C(=O)Cc2c(F)cccc2)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN2O4/c19-15-4-2-1-3-11(15)8-16(22)21-9-12(7-13(10-21)18(24)25)17(23)20-14-5-6-14/h1-4,12-14H,5-10H2,(H,20,23)(H,24,25)/t12-,13+/m1/s1
• InChIKey: BRKHWGRWZGTZDD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[(2-fluorophenyl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.227592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40853617
• LogD (pH = 7.4): -2.1304216
• Log P: 0.8840736
• 摩尔折射率: 87.4415 cm^3
• 极化性: 33.67488 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.13
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5