2-[2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine

• ChemBase编号: 720024
• 分子式: C23H22F3N3O
• 平均质量: 413.4354896
• 单一同位素质量: 413.171497
• SMILES: n1(c(CN2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H22F3N3O/c24-23(25,26)19-8-3-6-17(14-19)22(30)18-7-4-12-28(15-18)16-20-9-5-13-29(20)21-10-1-2-11-27-21/h1-3,5-6,8-11,13-14,18H,4,7,12,15-16H2
• InChIKey: QVUVLAQDTAVPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC传统名: 2-[2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyrrol-1-yl]pyridine
• 别名: (1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.35834
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.720762
• LogD (pH = 7.4): 4.461951
• Log P: 5.034053
• 摩尔折射率: 120.4059 cm^3
• 极化性: 41.0283 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.24
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5