N-[(3R,4R)-3-hydroxy-1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 850405
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)COc2ccc(cc2)C)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C19H22N4O4/c1-13-2-4-14(5-3-13)27-12-18(25)23-9-6-15(17(24)11-23)22-19(26)16-10-20-7-8-21-16/h2-5,7-8,10,15,17,24H,6,9,11-12H2,1H3,(H,22,26)/t15-,17-/m1/s1
• InChIKey: RIONXFHSFNELTM-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500002
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.40820187
• LogD (pH = 7.4): -0.40820193
• Log P: -0.4082016
• 摩尔折射率: 97.17 cm^3
• 极化性: 37.46025 Å^3
• 极化表面积: 104.65 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: 2
• Log P: 0.12
• LOG S: -3.31
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5