1-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-fluorophenoxy)ethan-1-one

• ChemBase编号: 781649
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)COc2cc(F)ccc2)CCN(C2CCCCC2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H27FN2O2/c20-16-6-4-9-18(14-16)24-15-19(23)22-11-5-10-21(12-13-22)17-7-2-1-3-8-17/h4,6,9,14,17H,1-3,5,7-8,10-13,15H2
• InChIKey: PVSSCRQSUXNLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-fluorophenoxy)ethanone
• 别名: 1-cyclohexyl-4-[(3-fluorophenoxy)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.574387
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47198653
• LogD (pH = 7.4): 1.0635737
• Log P: 2.783019
• 摩尔折射率: 92.3675 cm^3
• 极化性: 35.882645 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4