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

• ChemBase编号: 495698
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H23N3O4/c24-18-3-1-2-15(8-18)11-23-12-16(9-17(13-23)20(26)27)19(25)22-10-14-4-6-21-7-5-14/h1-8,16-17,24H,9-13H2,(H,22,25)(H,26,27)/t16-,17+/m1/s1
• InChIKey: DXOJLGBZFNCPMJ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1145792
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6909295
• LogD (pH = 7.4): -1.6050471
• Log P: -1.5961614
• 摩尔折射率: 100.07 cm^3
• 极化性: 38.730892 Å^3
• 极化表面积: 102.76 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: 6
• 质子供体: 3
• Log P: 0.02
• LOG S: -1.34
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6