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

• ChemBase编号: 603343
• 分子式: C31H31FN4O
• 平均质量: 494.6024432
• 单一同位素质量: 494.24818985
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NC(c3c(C)cccc3)c3ccncc3)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C31H31FN4O/c1-22-6-2-3-7-27(22)30(23-14-18-33-19-15-23)34-25-16-20-36(21-17-25)26-12-10-24(11-13-26)35-31(37)28-8-4-5-9-29(28)32/h2-15,18-19,25,30,34H,16-17,20-21H2,1H3,(H,35,37)
• InChIKey: SDVFHCLSAFVPJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1641245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.728762
• LogD (pH = 7.4): 4.2205067
• Log P: 5.7640967
• 摩尔折射率: 148.1726 cm^3
• 极化性: 55.62849 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.43
• LOG S: -6.89
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7