(3S,5S)-1-[(3-fluoro-2-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 625117
• 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)NCc2ccncc2)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)NCc1ccncc1
• InChI: InChI=1S/C21H24FN3O3/c1-14-16(3-2-4-19(14)22)11-25-12-17(9-18(13-25)21(27)28)20(26)24-10-15-5-7-23-8-6-15/h2-8,17-18H,9-13H2,1H3,(H,24,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: GXYPQHULVXBFDU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(3-fluoro-2-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(3-fluoro-2-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(3-fluoro-2-methylbenzyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.347561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73281157
• LogD (pH = 7.4): -0.6357597
• Log P: -0.6329109
• 摩尔折射率: 103.3467 cm^3
• 极化性: 39.56389 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -1.79
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6