[3-(3-methylbut-2-en-1-yl)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 716641
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(ncc(CN2CC(CC=C(C)C)(CO)CCC2)cn1)N1CCOCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)N1CCOCC1)CC=C(C)C
• InChI: InChI=1S/C20H32N4O2/c1-17(2)4-6-20(16-25)5-3-7-23(15-20)14-18-12-21-19(22-13-18)24-8-10-26-11-9-24/h4,12-13,25H,3,5-11,14-16H2,1-2H3
• InChIKey: BOFNIIDCCNXDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol
• 别名: {3-(3-methylbut-2-en-1-yl)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.061468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3135089
• LogD (pH = 7.4): 1.4416028
• Log P: 2.0871758
• 摩尔折射率: 106.7021 cm^3
• 极化性: 40.278263 Å^3
• 极化表面积: 61.72 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: 2.15
• LOG S: -2.66
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6