1-[2-({[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]piperidin-2-one

• ChemBase编号: 827374
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: N1(C(=O)CCCC1)CCN(Cc1cnc(nc1)c1ccc(cc1)Cl)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccc(cc1)Cl)CCN1CCCCC1=O
• InChI: InChI=1S/C19H23ClN4O/c1-23(10-11-24-9-3-2-4-18(24)25)14-15-12-21-19(22-13-15)16-5-7-17(20)8-6-16/h5-8,12-13H,2-4,9-11,14H2,1H3
• InChIKey: IJGBIMYYXXKAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-({[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]piperidin-2-one
• 别名: 1-{2-[{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}(methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1187955
• LogD (pH = 7.4): 2.6022124
• Log P: 2.8094652
• 摩尔折射率: 111.2675 cm^3
• 极化性: 39.254833 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.54
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6