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

• ChemBase编号: 712079
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CCCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1CN(CCCc2ccccc2)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C22H25FN2O3/c23-19-8-10-20(11-9-19)24-21(26)17-13-18(22(27)28)15-25(14-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,17-18H,4,7,12-15H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: DNMVZWCMOKUWLS-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2948878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.099672
• LogD (pH = 7.4): 1.1006547
• Log P: 1.101361
• 摩尔折射率: 106.7642 cm^3
• 极化性: 40.433395 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.86
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7