N-[(3R,4R)-3-hydroxy-1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 783798
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C19H22N4O4/c24-12-14-3-1-13(2-4-14)9-18(26)23-8-5-15(17(25)11-23)22-19(27)16-10-20-6-7-21-16/h1-4,6-7,10,15,17,24-25H,5,8-9,11-12H2,(H,22,27)/t15-,17-/m1/s1
• InChIKey: MGYPTWGLWBFIOJ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[4-(hydroxymethyl)phenyl]acetyl}piperidin-4-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487095
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3715369
• LogD (pH = 7.4): -1.3715369
• Log P: -1.3715365
• 摩尔折射率: 97.7045 cm^3
• 极化性: 37.471867 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.16
• LOG S: -2.22
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 5