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

• ChemBase编号: 399814
• 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)c1ccncc1
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H25N3O3/c1-2-3-15-4-5-16(25-15)12-22-11-8-17(18(23)13-22)21-19(24)14-6-9-20-10-7-14/h4-7,9-10,17-18,23H,2-3,8,11-13H2,1H3,(H,21,24)/t17-,18-/m1/s1
• InChIKey: JMQBYICIWAOICI-QZTJIDSGSA-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-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(5-propyl-2-furyl)methyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.92416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96116585
• LogD (pH = 7.4): 0.7122125
• Log P: 1.1177733
• 摩尔折射率: 95.7026 cm^3
• 极化性: 36.644417 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: 0.91
• LOG S: -2.48
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6