N-[3-(4-{[3-(1H-imidazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide

• ChemBase编号: 570340
• 分子式: C25H28F3N5O
• 平均质量: 471.5179296
• 单一同位素质量: 471.2245952
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(CC3)NCCCn3cncc3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCCCn1cncc1
• InChI: InChI=1S/C25H28F3N5O/c26-25(27,28)20-5-1-4-19(16-20)24(34)31-22-6-2-7-23(17-22)33-13-8-21(9-14-33)30-10-3-12-32-15-11-29-18-32/h1-2,4-7,11,15-18,21,30H,3,8-10,12-14H2,(H,31,34)
• InChIKey: ZLDSYBMDNRSLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[3-(1H-imidazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[3-(4-{[3-(imidazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• 别名: N-[3-(4-{[3-(1H-imidazol-1-yl)propyl]amino}-1-piperidinyl)phenyl]-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.153871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10679864
• LogD (pH = 7.4): 0.77789223
• Log P: 3.6616678
• 摩尔折射率: 128.9561 cm^3
• 极化性: 46.911343 Å^3
• 极化表面积: 62.19 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: 3.71
• LOG S: -6.72
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8