N-[(3R,4R)-3-hydroxy-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 644829
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(oc(cc1)C)c1cc(CN2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)ccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C22H24N4O3/c1-15-5-6-21(29-15)17-4-2-3-16(11-17)13-26-10-7-18(20(27)14-26)25-22(28)19-12-23-8-9-24-19/h2-6,8-9,11-12,18,20,27H,7,10,13-14H2,1H3,(H,25,28)/t18-,20-/m1/s1
• InChIKey: MNWZENCGKMUBPM-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[3-(5-methyl-2-furyl)benzyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4137093
• LogD (pH = 7.4): 0.33796707
• Log P: 0.96608555
• 摩尔折射率: 109.1849 cm^3
• 极化性: 43.010372 Å^3
• 极化表面积: 91.49 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: 1.56
• LOG S: -3.39
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5