[3-(3-methylbut-2-en-1-yl)-1-(oxan-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 707238
• 分子式: C17H31NO2
• 平均质量: 281.43354
• 单一同位素质量: 281.23547924
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)CC1CCOCC1
• Canonical SMILES: OCC1(CCCN(C1)CC1CCOCC1)CC=C(C)C
• InChI: InChI=1S/C17H31NO2/c1-15(2)4-8-17(14-19)7-3-9-18(13-17)12-16-5-10-20-11-6-16/h4,16,19H,3,5-14H2,1-2H3
• InChIKey: KCZAVUNIKCHBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-(oxan-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-(oxan-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [3-(3-methyl-2-buten-1-yl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.061491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3257263
• LogD (pH = 7.4): -0.46686962
• Log P: 2.1396706
• 摩尔折射率: 85.2696 cm^3
• 极化性: 33.18463 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.68
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5