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

• ChemBase编号: 398450
• 分子式: C18H21ClFN3
• 平均质量: 333.8308432
• 单一同位素质量: 333.14080359
• SMILES: c1(CN2CCN(c3cc(ncc3)C)CCC2)c(F)cccc1Cl
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H21ClFN3/c1-14-12-15(6-7-21-14)23-9-3-8-22(10-11-23)13-16-17(19)4-2-5-18(16)20/h2,4-7,12H,3,8-11,13H2,1H3
• InChIKey: IWTPKAHNUWWYPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17557292
• LogD (pH = 7.4): 1.8877716
• Log P: 3.3732865
• 摩尔折射率: 93.4705 cm^3
• 极化性: 35.294735 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.41
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3