1-[3-(piperidin-1-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 747665
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)CC(N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)N1CCCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c19-18(20,21)15-6-4-5-14(11-15)12-17(24)23-10-7-16(13-23)22-8-2-1-3-9-22/h4-6,11,16H,1-3,7-10,12-13H2
• InChIKey: GVFRXEMWLPDKSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.14740133
• LogD (pH = 7.4): 1.5242634
• Log P: 2.9464645
• 摩尔折射率: 87.6826 cm^3
• 极化性: 32.874634 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4