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

• ChemBase编号: 623000
• 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(NC(c4nccs4)C)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NC(c1nccs1)C
• InChI: InChI=1S/C24H25F3N4OS/c1-16(23-28-10-13-33-23)29-19-8-11-31(12-9-19)21-7-3-6-20(15-21)30-22(32)17-4-2-5-18(14-17)24(25,26)27/h2-7,10,13-16,19,29H,8-9,11-12H2,1H3,(H,30,32)
• InChIKey: WBHPQJQOISWKHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2814422
• LogD (pH = 7.4): 4.017493
• Log P: 4.719978
• 摩尔折射率: 125.7921 cm^3
• 极化性: 46.146946 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.08
• LOG S: -6.83
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6