({4-[1-(dimethyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 854677
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)nc(oc1C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1nc(oc1C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-19(21-15(2)25-14)20(24)23-12-6-5-7-18(23)17-10-8-16(9-11-17)13-22(3)4/h8-11,18H,5-7,12-13H2,1-4H3
• InChIKey: DEDYOLFSRNRYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6593367
• LogD (pH = 7.4): 0.97092205
• Log P: 2.4976091
• 摩尔折射率: 99.8251 cm^3
• 极化性: 37.794483 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4