N-cyclooctyl-4-oxo-4-[2-(pyridin-3-yl)piperidin-1-yl]butanamide

• ChemBase编号: 396953
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC(=O)NC2CCCCCCC2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H33N3O2/c26-21(24-19-10-4-2-1-3-5-11-19)13-14-22(27)25-16-7-6-12-20(25)18-9-8-15-23-17-18/h8-9,15,17,19-20H,1-7,10-14,16H2,(H,24,26)
• InChIKey: RJFZUBKSZORJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-4-[2-(pyridin-3-yl)piperidin-1-yl]butanamide
• IUPAC传统名: N-cyclooctyl-4-oxo-4-[2-(pyridin-3-yl)piperidin-1-yl]butanamide
• 别名: N-cyclooctyl-4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.638053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6954045
• LogD (pH = 7.4): 2.7630486
• Log P: 2.7640018
• 摩尔折射率: 106.3556 cm^3
• 极化性: 41.690586 Å^3
• 极化表面积: 62.3 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: 3.06
• LOG S: -3.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5