1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 713032
• 分子式: C18H26ClFN4O
• 平均质量: 368.8766432
• 单一同位素质量: 368.17791737
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)F)Cl)CC1)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H26ClFN4O/c1-22(14-4-6-21-7-5-14)13-18(25)24-10-8-23(9-11-24)15-2-3-17(20)16(19)12-15/h2-3,12,14,21H,4-11,13H2,1H3
• InChIKey: UCKRKKWLEVUTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
• 别名: N-{2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9159298
• LogD (pH = 7.4): -1.3197438
• Log P: 1.4373069
• 摩尔折射率: 99.4145 cm^3
• 极化性: 37.952564 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4