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

• ChemBase编号: 624114
• 分子式: C19H22ClFN4O
• 平均质量: 376.8555832
• 单一同位素质量: 376.14661724
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2cc(c(cc2)Cl)F)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H22ClFN4O/c1-14(26)24-7-9-25(10-8-24)19-16(3-2-6-23-19)13-22-12-15-4-5-17(20)18(21)11-15/h2-6,11,22H,7-10,12-13H2,1H3
• InChIKey: IUVAOYQHEZHGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-({[(4-chloro-3-fluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-({[(4-chloro-3-fluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(4-chloro-3-fluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02392548
• LogD (pH = 7.4): 1.7975304
• Log P: 2.5616572
• 摩尔折射率: 101.8463 cm^3
• 极化性: 38.471027 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -3.26
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5