(3S,5S)-1-[(3-fluoro-2-methylphenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 464162
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)Cc1c(c(F)ccc1)C
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)Cc1cccc(c1C)F)Nc1ccc(nc1)C
• InChI: InChI=1S/C21H24FN3O3/c1-13-6-7-18(9-23-13)24-20(26)16-8-17(21(27)28)12-25(11-16)10-15-4-3-5-19(22)14(15)2/h3-7,9,16-17H,8,10-12H2,1-2H3,(H,24,26)(H,27,28)/t16-,17-/m0/s1
• InChIKey: UQXSWOZALGBVTR-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(3-fluoro-2-methylphenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(3-fluoro-2-methylphenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(3-fluoro-2-methylbenzyl)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.256597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27960706
• LogD (pH = 7.4): -0.21489942
• Log P: -0.20918016
• 摩尔折射率: 104.884 cm^3
• 极化性: 39.482647 Å^3
• 极化表面积: 82.53 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: 2.14
• LOG S: -3.84
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5