1-{[3-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 439568
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-18-8-10-23(11-9-18)15-19-14-20(22-27-19)21(26)24-12-6-17(7-13-24)16-4-2-1-3-5-16/h1-6,14,18,25H,7-13,15H2
• InChIKey: LPUUMOQQGDWPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-({3-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0221337
• LogD (pH = 7.4): 1.2494231
• Log P: 1.361342
• 摩尔折射率: 105.6259 cm^3
• 极化性: 39.525894 Å^3
• 极化表面积: 69.81 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: 1
• Log P: -0.6
• LOG S: -2.68
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4