{4-[(3-chloro-4-fluorophenyl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 771210
• 分子式: C13H18ClFN2O
• 平均质量: 272.7462232
• 单一同位素质量: 272.10916911
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)Cl)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H18ClFN2O/c1-16-4-5-17(8-11(16)9-18)7-10-2-3-13(15)12(14)6-10/h2-3,6,11,18H,4-5,7-9H2,1H3
• InChIKey: IZSSHQHTOUHKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-chloro-4-fluorophenyl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(3-chloro-4-fluorophenyl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: [4-(3-chloro-4-fluorobenzyl)-1-methylpiperazin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.072546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5008774
• LogD (pH = 7.4): 1.2507042
• Log P: 1.8781738
• 摩尔折射率: 71.6345 cm^3
• 极化性: 27.733095 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.6
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3