1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 553827
• 分子式: C21H20F3N3OS
• 平均质量: 419.4632096
• 单一同位素质量: 419.12791794
• SMILES: n1(c2nccs2)c(CN2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H20F3N3OS/c22-21(23,24)17-6-1-4-15(12-17)19(28)16-5-2-9-26(13-16)14-18-7-3-10-27(18)20-25-8-11-29-20/h1,3-4,6-8,10-12,16H,2,5,9,13-14H2
• InChIKey: YLTABHPNYQPIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: (1-{[1-(1,3-thiazol-2-yl)-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): 2.9527311
• LogD (pH = 7.4): 4.6126914
• Log P: 5.000311
• 摩尔折射率: 116.931 cm^3
• 极化性: 39.790756 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: 4.7
• LOG S: -4.95
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5