[3-(3-methylbut-2-en-1-yl)-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 425281
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)Cc1cnc(nc1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)C)CC=C(C)C
• InChI: InChI=1S/C17H27N3O/c1-14(2)5-7-17(13-21)6-4-8-20(12-17)11-16-9-18-15(3)19-10-16/h5,9-10,21H,4,6-8,11-13H2,1-3H3
• InChIKey: STLMIMBWGQHRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[(2-methyl-5-pyrimidinyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3641222
• LogD (pH = 7.4): 1.3981398
• Log P: 2.0333984
• 摩尔折射率: 87.8774 cm^3
• 极化性: 33.579872 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.65
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5