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

• ChemBase编号: 500260
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-18-7-4-10-23(14-18)15-19-13-20(22-27-19)21(26)24-11-8-17(9-12-24)16-5-2-1-3-6-16/h1-3,5-6,8,13,18,25H,4,7,9-12,14-15H2
• InChIKey: HKMWZTUAKVBPOL-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-3-ol
• IUPAC传统名: 1-{[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-3-ol
• 别名: 1-({3-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3559453
• LogD (pH = 7.4): 1.6865034
• Log P: 1.8187449
• 摩尔折射率: 105.4051 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: -0.15
• LOG S: -3.06
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4