N-[(3R,4R)-1-[2-(benzyloxy)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 631655
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)COCc2ccccc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c24-18-12-23(19(25)14-27-13-15-6-2-1-3-7-15)11-9-16(18)22-20(26)17-8-4-5-10-21-17/h1-8,10,16,18,24H,9,11-14H2,(H,22,26)/t16-,18-/m1/s1
• InChIKey: ONLXVUKJRFPDNU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(benzyloxy)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(benzyloxy)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(benzyloxy)acetyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3294804
• LogD (pH = 7.4): 0.32949713
• Log P: 0.32949743
• 摩尔折射率: 99.3896 cm^3
• 极化性: 38.409286 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.52
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6