N-methyl-1-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 485142
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: C(c1cc(Oc2cc(CN3CC(C(=O)NC)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cccc(c1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c1-24-19(26)15-8-9-25(13-15)12-14-4-2-6-17(10-14)27-18-7-3-5-16(11-18)20(21,22)23/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,24,26)
• InChIKey: JTPJTZNARPFZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.54325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3740746
• LogD (pH = 7.4): 2.0300598
• Log P: 3.493961
• 摩尔折射率: 97.161 cm^3
• 极化性: 36.55232 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.2
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6