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

• ChemBase编号: 506410
• 分子式: C25H26F3N5O
• 平均质量: 469.5020496
• 单一同位素质量: 469.20894514
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(CC3)NCCc3nccnc3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C25H26F3N5O/c26-25(27,28)19-4-1-3-18(15-19)24(34)32-21-5-2-6-23(16-21)33-13-8-20(9-14-33)30-10-7-22-17-29-11-12-31-22/h1-6,11-12,15-17,20,30H,7-10,13-14H2,(H,32,34)
• InChIKey: CBXFJVZGXVUPKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10276905
• LogD (pH = 7.4): 1.0456644
• Log P: 3.3023942
• 摩尔折射率: 126.6262 cm^3
• 极化性: 46.46821 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -6.43
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7