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

• ChemBase编号: 777224
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c22-18-6-8-19(9-7-18)23-20(25)16-12-17(21(26)27)14-24(13-16)11-10-15-4-2-1-3-5-15/h1-9,16-17H,10-14H2,(H,23,25)(H,26,27)/t16-,17+/m1/s1
• InChIKey: MGTTYPMPYUSVRE-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3224773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65513545
• LogD (pH = 7.4): 0.6554581
• Log P: 0.65670973
• 摩尔折射率: 102.1632 cm^3
• 极化性: 38.59598 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6