1-{1-methyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 452524
• 分子式: C22H27F3N2O
• 平均质量: 392.4577896
• 单一同位素质量: 392.20754815
• SMILES: c1(cn(c(c1)CN1CC(CCc2c(C(F)(F)F)cccc2)CCC1)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1CCCC(C1)CCc1ccccc1C(F)(F)F)C(=O)C
• InChI: InChI=1S/C22H27F3N2O/c1-16(28)19-12-20(26(2)14-19)15-27-11-5-6-17(13-27)9-10-18-7-3-4-8-21(18)22(23,24)25/h3-4,7-8,12,14,17H,5-6,9-11,13,15H2,1-2H3
• InChIKey: UMUHCQIZFLPQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 1-{1-methyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrrol-3-yl}ethanone
• 别名: 1-{1-methyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-1H-pyrrol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.369418
• LogD (pH = 7.4): 4.1305513
• Log P: 4.8119802
• 摩尔折射率: 106.4208 cm^3
• 极化性: 39.53498 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.67
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 7