5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 508396
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C22H28FN3O2/c1-15(2)20-14-26(22(28)19-12-24-16(3)11-21(19)27)10-4-9-25(20)13-17-5-7-18(23)8-6-17/h5-8,11-12,15,20H,4,9-10,13-14H2,1-3H3,(H,24,27)
• InChIKey: VCQQNRJLBMUQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-2-methyl-1H-pyridin-4-one
• 别名: 5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

Provided by Chembridge

• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 110.2843 cm^3
• 极化性: 41.44987 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.123437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7290482
• LogD (pH = 7.4): 2.3908947
• Log P: 2.7818017