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

• ChemBase编号: 437364
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ccc(CC(C)C)cc1)O)c1ccncc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)13-17-3-5-18(6-4-17)14-25-12-9-20(21(26)15-25)24-22(27)19-7-10-23-11-8-19/h3-8,10-11,16,20-21,26H,9,12-15H2,1-2H3,(H,24,27)/t20-,21-/m1/s1
• InChIKey: SPLGHVXWZRECOD-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(4-isobutylbenzyl)piperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.014908278
• LogD (pH = 7.4): 1.7899071
• Log P: 2.5804522
• 摩尔折射率: 107.8288 cm^3
• 极化性: 41.61083 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6