(2S,4R)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 745338
• 分子式: C23H35F3N4O
• 平均质量: 440.5454096
• 单一同位素质量: 440.27629642
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H35F3N4O/c1-3-11-29-12-9-20(10-13-29)30-16-19(14-21(30)22(31)27-4-2)28-15-17-5-7-18(8-6-17)23(24,25)26/h5-8,19-21,28H,3-4,9-16H2,1-2H3,(H,27,31)/t19-,21+/m1/s1
• InChIKey: WOFRLQKBVMQPIS-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(1-propyl-4-piperidinyl)-4-{[4-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.6348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7507184
• LogD (pH = 7.4): -1.1378405
• Log P: 2.745907
• 摩尔折射率: 117.8865 cm^3
• 极化性: 45.07559 Å^3
• 极化表面积: 47.61 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: 3.54
• LOG S: -3.19
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5