3-[({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 447645
• 分子式: C20H25FN2O
• 平均质量: 328.4237032
• 单一同位素质量: 328.19509165
• SMILES: c1(c(c(ccc1CN1CCC(CC1)OCc1cnccc1)C)F)C
• Canonical SMILES: Cc1ccc(c(c1F)C)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H25FN2O/c1-15-5-6-18(16(2)20(15)21)13-23-10-7-19(8-11-23)24-14-17-4-3-9-22-12-17/h3-6,9,12,19H,7-8,10-11,13-14H2,1-2H3
• InChIKey: CZMZVAHCMWAWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-({[1-(3-fluoro-2,4-dimethylbenzyl)piperidin-4-yl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65927744
• LogD (pH = 7.4): 2.470382
• Log P: 3.552174
• 摩尔折射率: 95.8307 cm^3
• 极化性: 36.57679 Å^3
• 极化表面积: 25.36 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: 3.36
• LOG S: -2.16
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5