N-[(3R,4R)-3-hydroxy-1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 588747
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2oc(cc2)CCC)CC1)O)c1nccnc1
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C18H24N4O3/c1-2-3-13-4-5-14(25-13)11-22-9-6-15(17(23)12-22)21-18(24)16-10-19-7-8-20-16/h4-5,7-8,10,15,17,23H,2-3,6,9,11-12H2,1H3,(H,21,24)/t15-,17-/m1/s1
• InChIKey: ILFVPLVZQCWNEV-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7293361
• LogD (pH = 7.4): -0.08215945
• Log P: 0.28595123
• 摩尔折射率: 93.1737 cm^3
• 极化性: 35.779568 Å^3
• 极化表面积: 91.49 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: 0.72
• LOG S: -2.33
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6