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

• ChemBase编号: 494965
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C19H22N4O4/c1-27-14-4-2-3-13(9-14)10-18(25)23-8-5-15(17(24)12-23)22-19(26)16-11-20-6-7-21-16/h2-4,6-7,9,11,15,17,24H,5,8,10,12H2,1H3,(H,22,26)/t15-,17-/m1/s1
• InChIKey: SXSZDAXKGHQFBN-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7618583
• LogD (pH = 7.4): -0.76185834
• Log P: -0.761858
• 摩尔折射率: 97.3518 cm^3
• 极化性: 37.531902 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: -0.06
• LOG S: -3.16
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5