N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 704389
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C(=O)CCCC1)CC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(CN1CCCCC1=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H33N3O2/c23-18(15-22-12-5-4-10-19(22)24)20-17-9-6-11-21(14-17)13-16-7-2-1-3-8-16/h16-17H,1-15H2,(H,20,23)
• InChIKey: HUBJTHRJCOUABY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.674728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7411216
• LogD (pH = 7.4): -0.30827045
• Log P: 1.5818446
• 摩尔折射率: 95.5344 cm^3
• 极化性: 37.481728 Å^3
• 极化表面积: 52.65 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: 3.35
• LOG S: -2.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5