2-fluoro-N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}benzamide

• ChemBase编号: 743214
• 分子式: C28H33FN6O
• 平均质量: 488.5996232
• 单一同位素质量: 488.26998793
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NCC3CN(c4ncccn4)CCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C28H33FN6O/c29-26-7-2-1-6-25(26)27(36)33-23-8-10-24(11-9-23)34-17-12-22(13-18-34)32-19-21-5-3-16-35(20-21)28-30-14-4-15-31-28/h1-2,4,6-11,14-15,21-22,32H,3,5,12-13,16-20H2,(H,33,36)
• InChIKey: GPGLMJKJLWTYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}benzamide
• IUPAC传统名: 2-fluoro-N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}benzamide
• 别名: 2-fluoro-N-{4-[4-({[1-(2-pyrimidinyl)-3-piperidinyl]methyl}amino)-1-piperidinyl]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.1649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8941129
• LogD (pH = 7.4): 1.3122312
• Log P: 4.134994
• 摩尔折射率: 143.672 cm^3
• 极化性: 52.99892 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -7.07
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7