4-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-methylpyrimidine

• ChemBase编号: 405061
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: n1c(C2CCN(Cc3c(ccc(c3)C)C)CC2)ccnc1C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)c1ccnc(n1)C)C
• InChI: InChI=1S/C19H25N3/c1-14-4-5-15(2)18(12-14)13-22-10-7-17(8-11-22)19-6-9-20-16(3)21-19/h4-6,9,12,17H,7-8,10-11,13H2,1-3H3
• InChIKey: PFVBTCZHQZDGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-methylpyrimidine
• IUPAC传统名: 4-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-methylpyrimidine
• 别名: 4-[1-(2,5-dimethylbenzyl)piperidin-4-yl]-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53623915
• LogD (pH = 7.4): 2.1058578
• Log P: 3.9050908
• 摩尔折射率: 92.3595 cm^3
• 极化性: 35.224873 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.47
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3