1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 849606
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C(=O)Cc2c(C)cccc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C18H25NO2/c1-3-9-18(14-20)10-6-11-19(13-18)17(21)12-16-8-5-4-7-15(16)2/h3-5,7-8,20H,1,6,9-14H2,2H3
• InChIKey: LRQHOZIRDUOHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: {3-allyl-1-[(2-methylphenyl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6625428
• LogD (pH = 7.4): 2.662543
• Log P: 2.662543
• 摩尔折射率: 86.0549 cm^3
• 极化性: 33.211056 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.79
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5