N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-oxo-2-phenylacetamide

• ChemBase编号: 703403
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(C(=O)c1ccccc1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(C(=O)c1ccccc1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H28N2O2/c23-19(17-10-5-2-6-11-17)20(24)21-18-12-7-13-22(15-18)14-16-8-3-1-4-9-16/h2,5-6,10-11,16,18H,1,3-4,7-9,12-15H2,(H,21,24)
• InChIKey: IBMHFPLMIJLVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-oxo-2-phenylacetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-oxo-2-phenylacetamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.858793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69036406
• LogD (pH = 7.4): 2.4521725
• Log P: 3.5057132
• 摩尔折射率: 95.9499 cm^3
• 极化性: 37.43598 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -3.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5