1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2-fluorophenyl)-2-hydroxyethan-1-one

• ChemBase编号: 705408
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(C(c1c(F)cccc1)O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(C(c1ccccc1F)O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H25FN2O2/c19-16-9-4-3-8-15(16)17(22)18(23)21-11-5-10-20(12-13-21)14-6-1-2-7-14/h3-4,8-9,14,17,22H,1-2,5-7,10-13H2
• InChIKey: PUMJVUUVWYOLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2-fluorophenyl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2-fluorophenyl)-2-hydroxyethanone
• 别名: 2-(4-cyclopentyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.104904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1175231
• LogD (pH = 7.4): 0.57289076
• Log P: 1.9407283
• 摩尔折射率: 87.8645 cm^3
• 极化性: 33.98277 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: 2.65
• LOG S: -3.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3