4-(4-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase编号: 791154
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H26FN3O/c22-20-9-7-18(8-10-20)4-1-6-21(26)25-13-3-12-24(14-15-25)17-19-5-2-11-23-16-19/h2,5,7-11,16H,1,3-4,6,12-15,17H2
• InChIKey: JLQBRCUYOZDVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• 别名: 1-[4-(4-fluorophenyl)butanoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7516354
• LogD (pH = 7.4): 2.3691077
• Log P: 2.6971228
• 摩尔折射率: 101.7708 cm^3
• 极化性: 39.089996 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6