[3-(3-methylbut-2-en-1-yl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol

• ChemBase编号: 451212
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC(N2CC(CC=C(C)C)(CO)CCC2)CC1)c1nccnc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)c1cnccn1)CC=C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-17(2)4-8-21(16-26)7-3-11-25(15-21)18-5-12-24(13-6-18)20(27)19-14-22-9-10-23-19/h4,9-10,14,18,26H,3,5-8,11-13,15-16H2,1-2H3
• InChIKey: VMUPLTXJSUSSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• 别名: [3-(3-methylbut-2-en-1-yl)-1'-(pyrazin-2-ylcarbonyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.061471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5490491
• LogD (pH = 7.4): -1.1205969
• Log P: 0.77626413
• 摩尔折射率: 107.6831 cm^3
• 极化性: 41.28894 Å^3

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.25