N-{3-[4-({[3-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide

• ChemBase编号: 577250
• 分子式: C23H26F3N3O2
• 平均质量: 433.4666496
• 单一同位素质量: 433.19771175
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(NCc3cc(OC(F)(F)F)ccc3)CC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C23H26F3N3O2/c24-23(25,26)31-21-6-1-3-16(13-21)15-27-18-9-11-29(12-10-18)20-5-2-4-19(14-20)28-22(30)17-7-8-17/h1-6,13-14,17-18,27H,7-12,15H2,(H,28,30)
• InChIKey: XIJJLRGCXPQWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[3-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{3-[4-({[3-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• 别名: N-[3-(4-{[3-(trifluoromethoxy)benzyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.945227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7171105
• LogD (pH = 7.4): 2.7859523
• Log P: 4.898139
• 摩尔折射率: 110.5881 cm^3
• 极化性: 42.43895 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 4.09
• LOG S: -6.11
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7