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

• ChemBase编号: 517524
• 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)NCc2cnccc2)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)NCc1cccnc1
• InChI: InChI=1S/C20H23N3O4/c24-18-5-1-3-14(7-18)11-23-12-16(8-17(13-23)20(26)27)19(25)22-10-15-4-2-6-21-9-15/h1-7,9,16-17,24H,8,10-13H2,(H,22,25)(H,26,27)/t16-,17+/m1/s1
• InChIKey: WDRPZKSEMVQMSY-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1088903
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6528474
• LogD (pH = 7.4): -1.605536
• Log P: -1.5954784
• 摩尔折射率: 100.07 cm^3
• 极化性: 38.73114 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