2-(2-chloro-4,5-difluorophenyl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 634762
• 分子式: C17H20ClF2NO2
• 平均质量: 343.7960064
• 单一同位素质量: 343.11506301
• SMILES: N1(C(=O)Cc2c(cc(c(c2)F)F)Cl)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C17H20ClF2NO2/c1-2-4-17(11-22)5-3-6-21(10-17)16(23)8-12-7-14(19)15(20)9-13(12)18/h2,7,9,22H,1,3-6,8,10-11H2
• InChIKey: XVBBETPQDZFVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4,5-difluorophenyl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4,5-difluorophenyl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethanone
• 别名: {3-allyl-1-[(2-chloro-4,5-difluorophenyl)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): 3.03857
• LogD (pH = 7.4): 3.0385702
• Log P: 3.0385702
• 摩尔折射率: 86.2513 cm^3
• 极化性: 32.74362 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: 2.57
• LOG S: -3.9
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5