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

• ChemBase编号: 462618
• 分子式: C27H29F3N4O
• 平均质量: 482.5405696
• 单一同位素质量: 482.22934623
• SMILES: C(c1c(CCNC2CCN(c3ccc(C(=O)NCc4cnccc4)cc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1ccccc1C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C27H29F3N4O/c28-27(29,30)25-6-2-1-5-21(25)11-15-32-23-12-16-34(17-13-23)24-9-7-22(8-10-24)26(35)33-19-20-4-3-14-31-18-20/h1-10,14,18,23,32H,11-13,15-17,19H2,(H,33,35)
• InChIKey: LDSQOEWTNOCVID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.607461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9044156
• LogD (pH = 7.4): 1.6676058
• Log P: 4.197148
• 摩尔折射率: 132.4151 cm^3
• 极化性: 48.98107 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 4.02
• LOG S: -6.93
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8