2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-4-fluorophenol

• ChemBase编号: 527973
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: c1(CN2CCN(C3CCCC3)CCC2)c(ccc(c1)F)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C17H25FN2O/c18-15-6-7-17(21)14(12-15)13-19-8-3-9-20(11-10-19)16-4-1-2-5-16/h6-7,12,16,21H,1-5,8-11,13H2
• InChIKey: BUGVITLONHPSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-4-fluorophenol
• IUPAC传统名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-4-fluorophenol
• 别名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-4-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.259512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5401258
• LogD (pH = 7.4): 0.87533754
• Log P: 1.6810881
• 摩尔折射率: 84.1267 cm^3
• 极化性: 32.42975 Å^3
• 极化表面积: 26.71 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: 2.72
• LOG S: -2.07
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3