3-({1-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 466433
• 分子式: C20H19F3N2O2
• 平均质量: 376.3722696
• 单一同位素质量: 376.13986252
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H19F3N2O2/c21-16-5-4-14(18(22)19(16)23)10-17(26)25-7-6-13(11-25)8-12-2-1-3-15(9-12)20(24)27/h1-5,9,13H,6-8,10-11H2,(H2,24,27)
• InChIKey: ANABPQYTFYATJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.879292
• LogD (pH = 7.4): 2.8792927
• Log P: 2.8792927
• 摩尔折射率: 95.4174 cm^3
• 极化性: 35.24404 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5