1-[1-(dimethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase编号: 610000
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nc(oc1C)C)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O3/c1-14-19(21-15(2)25-14)20(24)22-12-10-17(11-13-22)18(23)9-8-16-6-4-3-5-7-16/h3-7,17-18,23H,8-13H2,1-2H3
• InChIKey: JQQPMEKPEBEFKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.935224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2177362
• LogD (pH = 7.4): 2.2177365
• Log P: 2.2177365
• 摩尔折射率: 97.0387 cm^3
• 极化性: 36.828182 Å^3

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.31