5-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 677723
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC(CC2)(OCc2ccccc2)CC=C)c(nc(nc1)C)O
• Canonical SMILES: C=CCC1(CCN(CC1)C(=O)c1cnc(nc1O)C)OCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-3-9-21(27-15-17-7-5-4-6-8-17)10-12-24(13-11-21)20(26)18-14-22-16(2)23-19(18)25/h3-8,14H,1,9-13,15H2,2H3,(H,22,23,25)
• InChIKey: BLUWMNUQLMPEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol
• 别名: 5-{[4-allyl-4-(benzyloxy)piperidin-1-yl]carbonyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.940565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2508628
• LogD (pH = 7.4): 3.2507465
• Log P: 3.2508683
• 摩尔折射率: 105.4083 cm^3
• 极化性: 39.638172 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.74
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6