1-(pyridin-4-ylmethyl)-4-[(2,3,4-trifluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 833185
• 分子式: C18H20F3N3
• 平均质量: 335.3667096
• 单一同位素质量: 335.16093232
• SMILES: c1(c(c(CN2CCN(Cc3ccncc3)CCC2)ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H20F3N3/c19-16-3-2-15(17(20)18(16)21)13-24-9-1-8-23(10-11-24)12-14-4-6-22-7-5-14/h2-7H,1,8-13H2
• InChIKey: GLHXOMKKVQIMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)-4-[(2,3,4-trifluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(pyridin-4-ylmethyl)-4-[(2,3,4-trifluorophenyl)methyl]-1,4-diazepane
• 别名: 1-(4-pyridinylmethyl)-4-(2,3,4-trifluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0054068402
• LogD (pH = 7.4): 1.7683734
• Log P: 2.7566285
• 摩尔折射率: 88.6211 cm^3
• 极化性: 33.243336 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: 1.67
• LOG S: -0.76
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4