5-methyl-4-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyrimidine

• ChemBase编号: 634618
• 分子式: C20H25N3
• 平均质量: 307.4326
• 单一同位素质量: 307.20484782
• SMILES: c1(ncncc1C)C1CCN(C/C(=C/c2ccccc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C20H25N3/c1-16(12-18-6-4-3-5-7-18)14-23-10-8-19(9-11-23)20-17(2)13-21-15-22-20/h3-7,12-13,15,19H,8-11,14H2,1-2H3/b16-12+
• InChIKey: WQZQHLFAIFYLLK-FOWTUZBSSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 5-methyl-4-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyrimidine
• 别名: 5-methyl-4-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77644414
• LogD (pH = 7.4): 2.498356
• Log P: 3.7589028
• 摩尔折射率: 97.2945 cm^3
• 极化性: 37.07571 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: 3.02
• LOG S: -3.01
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4