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

• ChemBase编号: 408052
• 分子式: C26H27F3N4O2
• 平均质量: 484.5133896
• 单一同位素质量: 484.20861078
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(CC3)NCCOc3cnccc3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C26H27F3N4O2/c27-26(28,29)20-5-1-4-19(16-20)25(34)32-22-6-2-7-23(17-22)33-13-9-21(10-14-33)31-12-15-35-24-8-3-11-30-18-24/h1-8,11,16-18,21,31H,9-10,12-15H2,(H,32,34)
• InChIKey: JIEBBEMXRHHJHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88323677
• LogD (pH = 7.4): 2.0278227
• Log P: 4.121158
• 摩尔折射率: 130.5455 cm^3
• 极化性: 48.1146 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.49
• LOG S: -6.52
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8