N-{3-[4-(butylamino)piperidin-1-yl]phenyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 315641
• 分子式: C23H28F3N3O
• 平均质量: 419.4831296
• 单一同位素质量: 419.21844719
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(CC3)NCCCC)ccc2)ccc1)(F)(F)F
• Canonical SMILES: CCCCNC1CCN(CC1)c1cccc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3O/c1-2-3-12-27-19-10-13-29(14-11-19)21-9-5-8-20(16-21)28-22(30)17-6-4-7-18(15-17)23(24,25)26/h4-9,15-16,19,27H,2-3,10-14H2,1H3,(H,28,30)
• InChIKey: RIHZYYWHZLUZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7805008
• LogD (pH = 7.4): 2.1179338
• Log P: 5.01868
• 摩尔折射率: 116.0238 cm^3
• 极化性: 42.39655 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.99
• LOG S: -6.47
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5