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

• ChemBase编号: 594591
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ccc(C#CCO)cc1)O)c1nccnc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C20H22N4O3/c25-11-1-2-15-3-5-16(6-4-15)13-24-10-7-17(19(26)14-24)23-20(27)18-12-21-8-9-22-18/h3-6,8-9,12,17,19,25-26H,7,10-11,13-14H2,(H,23,27)/t17-,19-/m1/s1
• InChIKey: IIXGPHADCXHGHW-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409494
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5253875
• LogD (pH = 7.4): -0.7913699
• Log P: -0.23445356
• 摩尔折射率: 98.9559 cm^3
• 极化性: 38.485638 Å^3
• 极化表面积: 98.58 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: 3
• Log P: 0.14
• LOG S: -3.3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6