{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl}dimethylamine

• ChemBase编号: 777825
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(N2CCC(C(N(C)C)C)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C15H26N4/c1-5-13-10-16-15(17-11-13)19-8-6-14(7-9-19)12(2)18(3)4/h10-12,14H,5-9H2,1-4H3
• InChIKey: AOEQLEJVVXZSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl}dimethylamine
• IUPAC传统名: {1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl}dimethylamine
• 别名: 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7815728
• LogD (pH = 7.4): -0.083440796
• Log P: 2.6985373
• 摩尔折射率: 81.427 cm^3
• 极化性: 30.660452 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.69
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4