N-[(3R,4R)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 729723
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H21N5O2/c1-11-9-19-12(2)16(20-11)22-8-6-13(15(23)10-22)21-17(24)14-5-3-4-7-18-14/h3-5,7,9,13,15,23H,6,8,10H2,1-2H3,(H,21,24)/t13-,15-/m1/s1
• InChIKey: VWUSXRNFZPPLLQ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13535558
• LogD (pH = 7.4): -0.13478266
• Log P: -0.13477525
• 摩尔折射率: 89.7336 cm^3
• 极化性: 33.86852 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.87
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3