1-(3-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 793245
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H26FN3O2/c1-17-4-2-5-21(27)25(17)13-10-20(26)24-12-3-11-23(14-15-24)16-18-6-8-19(22)9-7-18/h2,4-9H,3,10-16H2,1H3
• InChIKey: SAOXGUBSPWDTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-6-methylpyridin-2-one
• 别名: 1-{3-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-6-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): -0.28875044
• LogD (pH = 7.4): 1.2884881
• Log P: 1.5722706
• 摩尔折射率: 106.9052 cm^3
• 极化性: 39.61132 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: 2.03
• LOG S: -3.64
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5