3-phenyl-1-[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]propan-1-ol

• ChemBase编号: 601764
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C21H28N2O3/c1-2-6-20-18(15-22-26-20)21(25)23-13-11-17(12-14-23)19(24)10-9-16-7-4-3-5-8-16/h3-5,7-8,15,17,19,24H,2,6,9-14H2,1H3
• InChIKey: AJUILVGCCQRXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]propan-1-ol
• IUPAC传统名: 3-phenyl-1-[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]propan-1-ol
• 别名: 3-phenyl-1-{1-[(5-propyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.098566
• LogD (pH = 7.4): 3.0985663
• Log P: 3.0985665
• 摩尔折射率: 102.8276 cm^3
• 极化性: 38.74141 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7