1-[(2-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepane

• ChemBase编号: 641196
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: c1(CN2CCN(Cc3nc(ccc3)C)CCC2)c(F)cccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN3/c1-16-6-4-8-18(21-16)15-23-11-5-10-22(12-13-23)14-17-7-2-3-9-19(17)20/h2-4,6-9H,5,10-15H2,1H3
• InChIKey: DHKMLECPUMXEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepane
• 别名: 1-(2-fluorobenzyl)-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.017842824
• LogD (pH = 7.4): 1.8422654
• Log P: 2.6840665
• 摩尔折射率: 92.2576 cm^3
• 极化性: 35.652668 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.03
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4