[3-(3-methylbut-2-en-1-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 666840
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(ncc(CN2CC(CC=C(C)C)(CO)CCC2)cn1)c1ncccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)c1ccccn1)CC=C(C)C
• InChI: InChI=1S/C21H28N4O/c1-17(2)7-9-21(16-26)8-5-11-25(15-21)14-18-12-23-20(24-13-18)19-6-3-4-10-22-19/h3-4,6-7,10,12-13,26H,5,8-9,11,14-16H2,1-2H3
• InChIKey: GNSOZPIQZQTPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol
• 别名: {3-(3-methylbut-2-en-1-yl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.061469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35175973
• LogD (pH = 7.4): 2.14309
• Log P: 3.030084
• 摩尔折射率: 116.1352 cm^3
• 极化性: 41.22082 Å^3
• 极化表面积: 62.14 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: 2.86
• LOG S: -3.21
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6