4-[(4-fluorophenyl)methyl]-1-[2-oxo-2-(piperidin-1-yl)ethyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 707536
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C(=O)CCN(CC(=O)N2CCCCC2)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CC(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H32FN3O2/c1-17(2)20-15-24(16-22(28)25-11-4-3-5-12-25)13-10-21(27)26(20)14-18-6-8-19(23)9-7-18/h6-9,17,20H,3-5,10-16H2,1-2H3
• InChIKey: IAQNHKXMRHGINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[2-oxo-2-(piperidin-1-yl)ethyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[2-oxo-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): 0.73473483
• LogD (pH = 7.4): 2.2688437
• Log P: 2.5140543
• 摩尔折射率: 108.5043 cm^3
• 极化性: 41.937428 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: 3.73
• LOG S: -5.22
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5