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

• ChemBase编号: 428701
• 分子式: C25H27F3N4OS
• 平均质量: 488.5682896
• 单一同位素质量: 488.18576716
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NC(Cc4scnc4)C)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1cccc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N4OS/c1-17(12-23-15-29-16-34-23)30-20-8-10-32(11-9-20)22-7-3-6-21(14-22)31-24(33)18-4-2-5-19(13-18)25(26,27)28/h2-7,13-17,20,30H,8-12H2,1H3,(H,31,33)
• InChIKey: SHTFADDJNBGPOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7087398
• LogD (pH = 7.4): 2.5885212
• Log P: 4.915723
• 摩尔折射率: 131.0395 cm^3
• 极化性: 47.89814 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -6.67
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7