(2S)-1-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-2-(propan-2-yl)piperazine

• ChemBase编号: 480351
• 分子式: C22H28ClFN2O
• 平均质量: 390.9219232
• 单一同位素质量: 390.18741943
• SMILES: N1([C@H](CN(CC1)C)C(C)C)Cc1cc(OCc2c(Cl)cccc2F)ccc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)Cc1cccc(c1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C22H28ClFN2O/c1-16(2)22-14-25(3)10-11-26(22)13-17-6-4-7-18(12-17)27-15-19-20(23)8-5-9-21(19)24/h4-9,12,16,22H,10-11,13-15H2,1-3H3/t22-/m1/s1
• InChIKey: UJJUOXNPBJCHNF-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-1-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-2-isopropyl-4-methylpiperazine
• 别名: (2S)-1-{3-[(2-chloro-6-fluorobenzyl)oxy]benzyl}-2-isopropyl-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1780066
• LogD (pH = 7.4): 3.7771938
• Log P: 5.3793807
• 摩尔折射率: 110.1622 cm^3
• 极化性: 42.850296 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.52
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6