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

• ChemBase编号: 763902
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2oc(cc2)CCC)CC1)O)c1ncccc1
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H25N3O3/c1-2-5-14-7-8-15(25-14)12-22-11-9-16(18(23)13-22)21-19(24)17-6-3-4-10-20-17/h3-4,6-8,10,16,18,23H,2,5,9,11-13H2,1H3,(H,21,24)/t16-,18-/m1/s1
• InChIKey: VLGNGZVZQFGSLF-SJLPKXTDSA-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]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(5-propyl-2-furyl)methyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54162854
• LogD (pH = 7.4): 1.1173664
• Log P: 1.5036237
• 摩尔折射率: 95.3306 cm^3
• 极化性: 36.649937 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6