{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 726713
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(cn1)Cn1cncc1)CC=C(C)C
• InChI: InChI=1S/C20H28N4O/c1-17(2)6-8-20(15-25)7-3-10-24(14-20)19-5-4-18(12-22-19)13-23-11-9-21-16-23/h4-6,9,11-12,16,25H,3,7-8,10,13-15H2,1-2H3
• InChIKey: DMNXXBDIAKBQSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3965163
• LogD (pH = 7.4): 2.706584
• Log P: 2.8154683
• 摩尔折射率: 103.0953 cm^3
• 极化性: 38.644917 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.61
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6