1-(4-fluorophenyl)-4-[4-(piperidin-3-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 388656
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C23H28FN3O/c24-21-8-10-22(11-9-21)26-13-2-14-27(16-15-26)23(28)19-6-4-18(5-7-19)20-3-1-12-25-17-20/h4-11,20,25H,1-3,12-17H2
• InChIKey: PSTZWHOYETVIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[4-(piperidin-3-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-[4-(piperidin-3-yl)benzoyl]-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-(4-piperidin-3-ylbenzoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15315904
• LogD (pH = 7.4): 0.8887486
• Log P: 3.3951583
• 摩尔折射率: 111.9042 cm^3
• 极化性: 41.9482 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.12
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3