3-(2,6-dimethylpyridin-3-yl)-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}urea

• ChemBase编号: 511518
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C(=O)(Nc1c(nc(cc1)C)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(nc1C)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-14-9-10-19(15(2)22-14)24-20(26)23-17-7-5-11-25(13-17)12-16-6-3-4-8-18(16)21/h3-4,6,8-10,17H,5,7,11-13H2,1-2H3,(H2,23,24,26)
• InChIKey: VUCFJVXVWWJTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylpyridin-3-yl)-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}urea
• IUPAC传统名: 3-(2,6-dimethylpyridin-3-yl)-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}urea
• 别名: N-(2,6-dimethylpyridin-3-yl)-N'-[1-(2-fluorobenzyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.657072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3314261
• LogD (pH = 7.4): 2.264905
• Log P: 2.4975388
• 摩尔折射率: 101.5798 cm^3
• 极化性: 38.22785 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 3.24
• LOG S: -4.57
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4