2-(3-chloro-4-hydroxyphenyl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 678355
• 分子式: C17H24ClNO3
• 平均质量: 325.83036
• 单一同位素质量: 325.14447131
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H24ClNO3/c1-2-6-17(12-20)7-3-8-19(11-17)16(22)10-13-4-5-15(21)14(18)9-13/h4-5,9,20-21H,2-3,6-8,10-12H2,1H3
• InChIKey: QVIXEFMUFVILKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
• 别名: 2-chloro-4-{2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7520013
• LogD (pH = 7.4): 2.6428936
• Log P: 2.753589
• 摩尔折射率: 87.7553 cm^3
• 极化性: 34.188774 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.26
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5