2-ethyl-5-{[3-(3-methylphenyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 397940
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: N1(CC(c2cc(ccc2)C)CCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C19H25N3/c1-3-19-20-11-16(12-21-19)13-22-9-5-8-18(14-22)17-7-4-6-15(2)10-17/h4,6-7,10-12,18H,3,5,8-9,13-14H2,1-2H3
• InChIKey: XYDPYKPOWZPBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[3-(3-methylphenyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[3-(3-methylphenyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-5-{[3-(3-methylphenyl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9787001
• LogD (pH = 7.4): 2.7444203
• Log P: 3.968841
• 摩尔折射率: 92.2661 cm^3
• 极化性: 35.304276 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: 2.97
• LOG S: -2.88
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4