{1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 539160
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1c(nc(cc1c1ccccc1)C)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1nc(C)cc(n1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-3-10-21(16-25)11-7-12-24(15-21)14-20-22-17(2)13-19(23-20)18-8-5-4-6-9-18/h3-6,8-9,13,25H,1,7,10-12,14-16H2,2H3
• InChIKey: LRCFMRATMZGLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.061492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1797025
• LogD (pH = 7.4): 3.4955394
• Log P: 3.622003
• 摩尔折射率: 102.1639 cm^3
• 极化性: 40.90747 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.71
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6