1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 625766
• 分子式: C20H24ClFN2O
• 平均质量: 362.8687632
• 单一同位素质量: 362.1561193
• SMILES: c1(c(cc(cc1Cl)CN1CCN(Cc2cc(ccc2)C)CC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H24ClFN2O/c1-15-4-3-5-16(10-15)13-23-6-8-24(9-7-23)14-17-11-18(21)20(25-2)19(22)12-17/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: ASKPGBFLQZFPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0321946
• LogD (pH = 7.4): 3.804042
• Log P: 4.5887322
• 摩尔折射率: 101.789 cm^3
• 极化性: 39.11019 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 2.93
• LOG S: -3.34
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5