{1-[(3-ethenylphenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 499990
• 分子式: C18H25NO
• 平均质量: 271.3972
• 单一同位素质量: 271.19361443
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1cc(C=C)ccc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cccc(c1)C=C
• InChI: InChI=1S/C18H25NO/c1-3-9-18(15-20)10-6-11-19(14-18)13-17-8-5-7-16(4-2)12-17/h3-5,7-8,12,20H,1-2,6,9-11,13-15H2
• InChIKey: CLGPOYHISNIYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-ethenylphenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-ethenylphenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [3-allyl-1-(3-vinylbenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.26185098
• LogD (pH = 7.4): 1.7539822
• Log P: 3.5490627
• 摩尔折射率: 86.3195 cm^3
• 极化性: 33.494453 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.95
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6