N-[(3R,4R)-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 534457
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(c2c(nccn2)OC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: COc1nccnc1N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C16H19N5O3/c1-24-16-14(18-7-8-19-16)21-9-5-11(13(22)10-21)20-15(23)12-4-2-3-6-17-12/h2-4,6-8,11,13,22H,5,9-10H2,1H3,(H,20,23)/t11-,13-/m1/s1
• InChIKey: ACSXVURUUWPYKC-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065786
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.039203096
• LogD (pH = 7.4): 0.039269727
• Log P: 0.03927067
• 摩尔折射率: 87.3273 cm^3
• 极化性: 32.899696 Å^3
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.06
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 4