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

• ChemBase编号: 654841
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN2O3/c1-12(2)7-8-21-10-13(9-14(11-21)18(23)24)17(22)20-16-5-3-15(19)4-6-16/h3-7,13-14H,8-11H2,1-2H3,(H,20,22)(H,23,24)/t13-,14+/m1/s1
• InChIKey: FARDIDRSMGCJNA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.354059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.003744934
• LogD (pH = 7.4): 0.001401488
• Log P: 0.005362838
• 摩尔折射率: 91.9138 cm^3
• 极化性: 34.379128 Å^3
• 极化表面积: 69.64 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: 2.71
• LOG S: -3.95
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5