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

• ChemBase编号: 752307
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: N1(C(=O)c2c(O)cccc2)C[C@@H](C(=O)NCc2ccncc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)c1ccccc1O)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C20H21N3O5/c24-17-4-2-1-3-16(17)19(26)23-11-14(9-15(12-23)20(27)28)18(25)22-10-13-5-7-21-8-6-13/h1-8,14-15,24H,9-12H2,(H,22,25)(H,27,28)/t14-,15-/m0/s1
• InChIKey: ZRMZALCBIFZQBZ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7336795
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.3909627
• LogD (pH = 7.4): -2.0291467
• Log P: 0.15505439
• 摩尔折射率: 100.3991 cm^3
• 极化性: 38.255764 Å^3
• 极化表面积: 119.83 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: 6
• 质子供体: 3
• Log P: -0.66
• LOG S: -0.86
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 5