(3S,5R)-5-[(pyridin-2-ylmethyl)carbamoyl]-1-(3,3,3-trifluoropropyl)piperidine-3-carboxylic acid

• ChemBase编号: 721004
• 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)NCc2ncccc2)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)NCc1ccccn1
• InChI: InChI=1S/C16H20F3N3O3/c17-16(18,19)4-6-22-9-11(7-12(10-22)15(24)25)14(23)21-8-13-3-1-2-5-20-13/h1-3,5,11-12H,4,6-10H2,(H,21,23)(H,24,25)/t11-,12+/m1/s1
• InChIKey: JTSRXTXYQGIPSP-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2863598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0453415
• LogD (pH = 7.4): -2.045517
• Log P: -2.034736
• 摩尔折射率: 82.8562 cm^3
• 极化性: 31.6277 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