N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 674696
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(c(onc1C)C)CC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H31N3O2/c1-14-18(15(2)24-21-14)11-19(23)20-17-9-6-10-22(13-17)12-16-7-4-3-5-8-16/h16-17H,3-13H2,1-2H3,(H,20,23)
• InChIKey: YGCDXQDGDPXQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.355813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9839938
• LogD (pH = 7.4): 0.47930276
• Log P: 2.3216968
• 摩尔折射率: 96.243 cm^3
• 极化性: 36.89464 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.69
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5