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

• ChemBase编号: 385596
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)c1ccc(c(c1)C)O)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C21H23N3O5/c1-13-8-15(2-3-18(13)25)20(27)24-11-16(9-17(12-24)21(28)29)19(26)23-10-14-4-6-22-7-5-14/h2-8,16-17,25H,9-12H2,1H3,(H,23,26)(H,28,29)/t16-,17+/m1/s1
• InChIKey: WRBLFCGCWXLSBZ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7608452
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.51345676
• LogD (pH = 7.4): -2.1061625
• Log P: 0.026715694
• 摩尔折射率: 105.4403 cm^3
• 极化性: 40.011227 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: -0.57
• LOG S: -1.04
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 5