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

• ChemBase编号: 685025
• 分子式: C24H25F3N4OS
• 平均质量: 474.5417096
• 单一同位素质量: 474.1701171
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(CC3)NCCc3ncsc3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCCc1cscn1
• InChI: InChI=1S/C24H25F3N4OS/c25-24(26,27)18-4-1-3-17(13-18)23(32)30-20-5-2-6-22(14-20)31-11-8-19(9-12-31)28-10-7-21-15-33-16-29-21/h1-6,13-16,19,28H,7-12H2,(H,30,32)
• InChIKey: HKODYIZIDDDZLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1981379
• LogD (pH = 7.4): 2.151891
• Log P: 4.3965316
• 摩尔折射率: 126.1484 cm^3
• 极化性: 46.06689 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: 3.84
• LOG S: -6.88
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7