1-{3-[(4-cyclopentylpyrimidin-2-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 864467
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)C)CC(Nc2nc(C3CCCC3)ccn2)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H24N4O/c1-12(21)20-10-4-7-14(11-20)18-16-17-9-8-15(19-16)13-5-2-3-6-13/h8-9,13-14H,2-7,10-11H2,1H3,(H,17,18,19)
• InChIKey: FIXRDZXXFPWKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-cyclopentylpyrimidin-2-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[(4-cyclopentylpyrimidin-2-yl)amino]piperidin-1-yl}ethanone
• 别名: N-(1-acetylpiperidin-3-yl)-4-cyclopentylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.77725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6998671
• LogD (pH = 7.4): 1.7125425
• Log P: 1.7127067
• 摩尔折射率: 83.5563 cm^3
• 极化性: 31.452452 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.2
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3