5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-[(2,4-difluorophenyl)methyl]azepan-2-one

• ChemBase编号: 671228
• 分子式: C24H28ClF2N3O
• 平均质量: 447.9484264
• 单一同位素质量: 447.18889665
• SMILES: N1(C(=O)CCC(N2CCN(c3cc(ccc3C)Cl)CC2)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CCC1=O)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C24H28ClF2N3O/c1-17-2-4-19(25)14-23(17)29-12-10-28(11-13-29)21-6-7-24(31)30(9-8-21)16-18-3-5-20(26)15-22(18)27/h2-5,14-15,21H,6-13,16H2,1H3
• InChIKey: PSMZJTVMMWWNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-[(2,4-difluorophenyl)methyl]azepan-2-one
• IUPAC传统名: 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-[(2,4-difluorophenyl)methyl]azepan-2-one
• 别名: 5-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-1-(2,4-difluorobenzyl)-2-azepanone

理论计算性质

JChem

• 极化性: 45.569572 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8194759
• LogD (pH = 7.4): 3.5792835
• Log P: 4.6480207
• 摩尔折射率: 121.1493 cm^3

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.38