1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 436279
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)Cc1cc(c(cc1)O)F
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H25FN2O2/c19-16-12-14(6-7-17(16)22)13-18(23)21-9-3-8-20(10-11-21)15-4-1-2-5-15/h6-7,12,15,22H,1-5,8-11,13H2
• InChIKey: RNBAPLITGUMDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.298248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84088093
• LogD (pH = 7.4): 0.71949935
• Log P: 1.4081081
• 摩尔折射率: 88.5072 cm^3
• 极化性: 33.972015 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: 2.7
• LOG S: -3.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3