1-(4-phenyl-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)ethan-1-one

• ChemBase编号: 590697
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C1(CCN(Cc2nc(ncc2)C(C)C)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1ccnc(n1)C(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-16(2)20-22-12-9-19(23-20)15-24-13-10-21(11-14-24,17(3)25)18-7-5-4-6-8-18/h4-9,12,16H,10-11,13-15H2,1-3H3
• InChIKey: KKGSHPJNLLDAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenyl-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{1-[(2-isopropylpyrimidin-4-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.62969
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6857457
• LogD (pH = 7.4): 3.9511974
• Log P: 4.0609694
• 摩尔折射率: 101.0976 cm^3
• 极化性: 39.19324 Å^3
• 极化表面积: 46.09 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.22
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5