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

• ChemBase编号: 754446
• 分子式: C17H22FNO3
• 平均质量: 307.3598832
• 单一同位素质量: 307.15837179
• SMILES: N1(C(=O)COc2cc(F)ccc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C17H22FNO3/c1-2-7-17(13-20)8-4-9-19(12-17)16(21)11-22-15-6-3-5-14(18)10-15/h2-3,5-6,10,20H,1,4,7-9,11-13H2
• InChIKey: DBHUCJRYPZXKCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9743873
• LogD (pH = 7.4): 1.9743873
• Log P: 1.9743873
• 摩尔折射率: 82.4703 cm^3
• 极化性: 31.800695 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: 2.19
• LOG S: -3.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6