2-(pyrrolidin-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 361465
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: N1(C(=O)CN2CCCC2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)16-7-3-5-14(11-16)18(26)15-6-4-10-24(12-15)17(25)13-23-8-1-2-9-23/h3,5,7,11,15H,1-2,4,6,8-10,12-13H2
• InChIKey: FKMJBNRTTWPEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyrrolidin-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: [1-(pyrrolidin-1-ylacetyl)piperidin-3-yl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.2583
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7788155
• LogD (pH = 7.4): 2.3224173
• Log P: 2.5754654
• 摩尔折射率: 93.248 cm^3
• 极化性: 34.822422 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4