N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 787369
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C1(=O)N(CC(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)CCO1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CN1CCOC1=O
• InChI: InChI=1S/C23H34N4O3/c28-22(18-26-12-13-30-23(26)29)27(15-19-6-4-10-24-14-19)17-20-7-5-11-25(16-20)21-8-2-1-3-9-21/h4,6,10,14,20-21H,1-3,5,7-9,11-13,15-18H2
• InChIKey: YHHVDSRCIWDYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.337698
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7082303
• LogD (pH = 7.4): -0.7493432
• Log P: 1.8182577
• 摩尔折射率: 115.2543 cm^3
• 极化性: 45.032284 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.7
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7