({4-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 655076
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)c1c(nc(nc1)C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C21H28N4O/c1-15-19(13-22-16(2)23-15)21(26)25-12-6-5-7-20(25)18-10-8-17(9-11-18)14-24(3)4/h8-11,13,20H,5-7,12,14H2,1-4H3
• InChIKey: GNBZTUXYSMFFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: (4-{1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69689035
• LogD (pH = 7.4): 0.99021673
• Log P: 2.5181417
• 摩尔折射率: 105.7775 cm^3
• 极化性: 40.023277 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4