N-[(3R,4R)-3-hydroxy-1-{[5-(4-methylphenyl)furan-2-yl]methyl}piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 456772
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2oc(cc2)c2ccc(cc2)C)CC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O3/c1-16-4-6-17(7-5-16)22-9-8-19(29-22)14-26-12-10-20(21(27)15-26)25-23(28)18-3-2-11-24-13-18/h2-9,11,13,20-21,27H,10,12,14-15H2,1H3,(H,25,28)/t20-,21-/m1/s1
• InChIKey: MMJMDDCTDWEZKD-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34999067
• LogD (pH = 7.4): 1.4057124
• Log P: 2.0317688
• 摩尔折射率: 111.4828 cm^3
• 极化性: 43.90296 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.9
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5