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

• ChemBase编号: 684231
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)Cc2c(OC)cccc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C19H22N4O4/c1-27-17-5-3-2-4-13(17)10-18(25)23-9-6-14(16(24)12-23)22-19(26)15-11-20-7-8-21-15/h2-5,7-8,11,14,16,24H,6,9-10,12H2,1H3,(H,22,26)/t14-,16-/m1/s1
• InChIKey: OETJEUXWQKKNTO-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(2-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: 37.53207 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