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

• ChemBase编号: 746387
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)cc(=O)n(cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C19H22FN3O2/c1-21-10-7-16(13-18(21)24)19(25)23-9-2-8-22(11-12-23)14-15-3-5-17(20)6-4-15/h3-7,10,13H,2,8-9,11-12,14H2,1H3
• InChIKey: WQGYZCUSHRZWQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.78981143
• LogD (pH = 7.4): 0.7968832
• Log P: 1.0902557
• 摩尔折射率: 96.3013 cm^3
• 极化性: 35.936447 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.29
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3