N-[(3R,4R)-1-[(4-ethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 612537
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ccc(cc1)OCC)O)c1nccnc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C19H24N4O3/c1-2-26-15-5-3-14(4-6-15)12-23-10-7-16(18(24)13-23)22-19(25)17-11-20-8-9-21-17/h3-6,8-9,11,16,18,24H,2,7,10,12-13H2,1H3,(H,22,25)/t16-,18-/m1/s1
• InChIKey: NEWUPVYMNYLRPW-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(4-ethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(4-ethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(4-ethoxybenzyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.922628
• LogD (pH = 7.4): -0.21745183
• Log P: 0.2581889
• 摩尔折射率: 97.7199 cm^3
• 极化性: 37.805996 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.21
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6