N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 719806
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C(c1cc(Oc2c(CNC(=O)C3CNCC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CNCC1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)14-4-1-5-15(9-14)26-17-13(3-2-7-23-17)11-24-16(25)12-6-8-22-10-12/h1-5,7,9,12,22H,6,8,10-11H2,(H,24,25)
• InChIKey: MBYHCHFEHKNDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.481895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7468962
• LogD (pH = 7.4): -0.3775354
• Log P: 2.4876983
• 摩尔折射率: 90.0229 cm^3
• 极化性: 33.890472 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.48
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5