1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}but-2-yn-1-one

• ChemBase编号: 376162
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C(=O)C#CC)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)C#CC)Cc1ccncc1
• InChI: InChI=1S/C17H23N3O/c1-3-6-17(21)20-12-5-7-16(14-20)19(4-2)13-15-8-10-18-11-9-15/h8-11,16H,4-5,7,12-14H2,1-2H3
• InChIKey: HSNYGMHJXMMLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}but-2-yn-1-one
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}but-2-yn-1-one
• 别名: 1-(2-butynoyl)-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8800355
• LogD (pH = 7.4): 0.86983657
• Log P: 2.006627
• 摩尔折射率: 85.335 cm^3
• 极化性: 32.434776 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.8
• LOG S: -1.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4