(3S,5S)-5-[(pyridin-4-ylmethyl)carbamoyl]-1-(3,3,3-trifluoropropyl)piperidine-3-carboxylic acid

• ChemBase编号: 539070
• 分子式: C16H20F3N3O3
• 平均质量: 359.3435096
• 单一同位素质量: 359.14567618
• SMILES: [C@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)CCC(F)(F)F
• Canonical SMILES: O=C([C@@H]1CN(CCC(F)(F)F)C[C@H](C1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C16H20F3N3O3/c17-16(18,19)3-6-22-9-12(7-13(10-22)15(24)25)14(23)21-8-11-1-4-20-5-2-11/h1-2,4-5,12-13H,3,6-10H2,(H,21,23)(H,24,25)/t12-,13-/m0/s1
• InChIKey: KFUGIIHJFBFDHP-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4223924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.293069
• LogD (pH = 7.4): -2.2010994
• Log P: -2.1943967
• 摩尔折射率: 83.3784 cm^3
• 极化性: 31.626707 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -0.86
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7