4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2-fluorophenol

• ChemBase编号: 575503
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)c1cc(c(cc1)O)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H23FN2O2/c18-15-12-13(6-7-16(15)21)17(22)20-9-3-8-19(10-11-20)14-4-1-2-5-14/h6-7,12,14,21H,1-5,8-11H2
• InChIKey: QOCHWCXGMJKFPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3482757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45226982
• LogD (pH = 7.4): 1.0206757
• Log P: 1.1764305
• 摩尔折射率: 84.4558 cm^3
• 极化性: 31.925383 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2