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

• ChemBase编号: 586145
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(c(onc1C)C)CCC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H33N3O2/c1-15-19(16(2)25-22-15)10-11-20(24)21-18-9-6-12-23(14-18)13-17-7-4-3-5-8-17/h17-18H,3-14H2,1-2H3,(H,21,24)
• InChIKey: GNLNOLGSQNXIQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.485199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56672794
• LogD (pH = 7.4): 0.8469732
• Log P: 2.7662654
• 摩尔折射率: 100.844 cm^3
• 极化性: 38.73565 Å^3
• 极化表面积: 58.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.96
• 极化表面积: 58.37 Å^2