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

• ChemBase编号: 381994
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)COc2c(C)cccc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)COc1ccccc1C
• InChI: InChI=1S/C18H25NO3/c1-3-9-18(14-20)10-6-11-19(13-18)17(21)12-22-16-8-5-4-7-15(16)2/h3-5,7-8,20H,1,6,9-14H2,2H3
• InChIKey: FKWHIBAOWCZTLD-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-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
• 别名: {3-allyl-1-[(2-methylphenoxy)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.047755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3451068
• LogD (pH = 7.4): 2.3451068
• Log P: 2.3451068
• 摩尔折射率: 87.2951 cm^3
• 极化性: 33.883526 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.59
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6