3,3,3-trifluoro-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 368435
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)10-15(25)23-8-1-2-14(12-23)16-22-7-9-24(16)11-13-3-5-21-6-4-13/h3-7,9,14H,1-2,8,10-12H2
• InChIKey: ZOCXSXJUFPUBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-({2-[1-(3,3,3-trifluoropropanoyl)-3-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 10.86495
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7270467
• LogD (pH = 7.4): 1.610878
• Log P: 1.6427078
• 摩尔折射率: 86.2088 cm^3
• 极化性: 32.11305 Å^3
• 极化表面积: 51.02 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: 1.5
• LOG S: -1.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5