1-[4-(dimethylamino)azepan-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 322130
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)Cc1cc(c(cc1)O)F
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)Cc1ccc(c(c1)F)O)C
• InChI: InChI=1S/C16H23FN2O2/c1-18(2)13-4-3-8-19(9-7-13)16(21)11-12-5-6-15(20)14(17)10-12/h5-6,10,13,20H,3-4,7-9,11H2,1-2H3
• InChIKey: OJCKOWZTTDFJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[4-(dimethylamino)-1-azepanyl]-2-oxoethyl}-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.389525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.738236
• LogD (pH = 7.4): -0.45459494
• Log P: 0.4222557
• 摩尔折射率: 81.2742 cm^3
• 极化性: 31.020401 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3