2-fluoro-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 630556
• 分子式: C28H27FN4OS
• 平均质量: 486.6035832
• 单一同位素质量: 486.18896072
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NCc3c(ncs3)c3ccccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C28H27FN4OS/c29-25-9-5-4-8-24(25)28(34)32-22-10-12-23(13-11-22)33-16-14-21(15-17-33)30-18-26-27(31-19-35-26)20-6-2-1-3-7-20/h1-13,19,21,30H,14-18H2,(H,32,34)
• InChIKey: OSWLXJUDDFOAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-fluoro-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-fluoro-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.164148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.383361
• LogD (pH = 7.4): 3.6909115
• Log P: 5.5084157
• 摩尔折射率: 140.7622 cm^3
• 极化性: 53.890602 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: 4.27
• LOG S: -6.97
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7