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

• ChemBase编号: 629521
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: n1(c(ncc1)C1CCN(C(=O)CC(F)(F)F)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)11-15(25)23-8-3-14(4-9-23)16-22-7-10-24(16)12-13-1-5-21-6-2-13/h1-2,5-7,10,14H,3-4,8-9,11-12H2
• InChIKey: ZHNMGTQMYQBVMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.868331
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.55711997
• LogD (pH = 7.4): 1.4533656
• Log P: 1.4868004
• 摩尔折射率: 86.3628 cm^3
• 极化性: 32.113132 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: 1.46
• LOG S: -1.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5