5-ethyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase编号: 424489
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: c1(ncc(cn1)CC)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CCc1cnc(nc1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C19H25N3/c1-3-16-13-20-19(21-14-16)18-9-7-17(8-10-18)15(2)22-11-5-4-6-12-22/h7-10,13-15H,3-6,11-12H2,1-2H3
• InChIKey: YWCAVWDCYCRULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine
• 别名: 5-ethyl-2-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95178336
• LogD (pH = 7.4): 2.2967577
• Log P: 4.4558964
• 摩尔折射率: 102.8791 cm^3
• 极化性: 36.169853 Å^3
• 极化表面积: 29.02 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: 4.15
• LOG S: -3.89
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4