{4-[(4-fluoro-2-methylphenyl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 527988
• 分子式: C14H21FN2O
• 平均质量: 252.3277432
• 单一同位素质量: 252.16379152
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)C)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(cc1C)F
• InChI: InChI=1S/C14H21FN2O/c1-11-7-13(15)4-3-12(11)8-17-6-5-16(2)14(9-17)10-18/h3-4,7,14,18H,5-6,8-10H2,1-2H3
• InChIKey: PWYHBMSDISNSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-fluoro-2-methylphenyl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(4-fluoro-2-methylphenyl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: [4-(4-fluoro-2-methylbenzyl)-1-methylpiperazin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.072547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7759316
• LogD (pH = 7.4): 0.9966824
• Log P: 1.7875506
• 摩尔折射率: 71.8709 cm^3
• 极化性: 27.57459 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: 1.42
• LOG S: -1.25
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3