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

• ChemBase编号: 479420
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2oc(cc2)C)CC1)O)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C17H21N3O3/c1-12-4-5-14(23-12)10-20-8-6-15(16(21)11-20)19-17(22)13-3-2-7-18-9-13/h2-5,7,9,15-16,21H,6,8,10-11H2,1H3,(H,19,22)/t15-,16-/m1/s1
• InChIKey: JYLFNBSJVFVASJ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9820454
• LogD (pH = 7.4): -0.28892982
• Log P: 0.15068229
• 摩尔折射率: 86.5776 cm^3
• 极化性: 32.97224 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.02
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4