1-[4-(4-fluorophenyl)benzoyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 733777
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCN1CCCCC1)c1ccc(c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(=O)N(CC1)CCN1CCCCC1
• InChI: InChI=1S/C25H30FN3O2/c26-23-10-8-21(9-11-23)20-4-6-22(7-5-20)25(31)29-15-12-24(30)28(18-19-29)17-16-27-13-2-1-3-14-27/h4-11H,1-3,12-19H2
• InChIKey: CAHSKCUGBUQYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)benzoyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)benzoyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-[(4'-fluoro-4-biphenylyl)carbonyl]-4-[2-(1-piperidinyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27360126
• LogD (pH = 7.4): 2.0314474
• Log P: 3.1140568
• 摩尔折射率: 120.8741 cm^3
• 极化性: 47.127026 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -3.07
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5