N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 511264
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1(CC(CNC(=O)C(COC)(C)C)CCC1)C1CCCC1
• Canonical SMILES: COCC(C(=O)NCC1CCCN(C1)C1CCCC1)(C)C
• InChI: InChI=1S/C17H32N2O2/c1-17(2,13-21-3)16(20)18-11-14-7-6-10-19(12-14)15-8-4-5-9-15/h14-15H,4-13H2,1-3H3,(H,18,20)
• InChIKey: QXTOYGUQIAZEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 16.10466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2141113
• LogD (pH = 7.4): -0.24857675
• Log P: 2.238945
• 摩尔折射率: 86.1744 cm^3
• 极化性: 34.008545 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.05
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6