1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 838708
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: N1(c2ncccc2C)CCN(Cc2cc(c(c(c2)Cl)OC)F)CC1
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C18H21ClFN3O/c1-13-4-3-5-21-18(13)23-8-6-22(7-9-23)12-14-10-15(19)17(24-2)16(20)11-14/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: VKZKSOHEPMJLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8163772
• LogD (pH = 7.4): 4.087839
• Log P: 4.132164
• 摩尔折射率: 95.8315 cm^3
• 极化性: 36.011665 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.19
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4