4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-(3,4,5-trifluorophenyl)piperidine-1-carboxamide

• ChemBase编号: 434407
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc(c(c(c2)F)F)F)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-23-7-4-21-16(23)15(25)10-2-5-24(6-3-10)17(26)22-11-8-12(18)14(20)13(19)9-11/h4,7-10,15,25H,2-3,5-6H2,1H3,(H,22,26)
• InChIKey: MAZZUKRIFPRDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-(3,4,5-trifluorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(1-methylimidazol-2-yl)methyl]-N-(3,4,5-trifluorophenyl)piperidine-1-carboxamide
• 别名: 4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-(3,4,5-trifluorophenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.590001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2834399
• LogD (pH = 7.4): 1.6382991
• Log P: 1.6463308
• 摩尔折射率: 90.119 cm^3
• 极化性: 32.869305 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.15
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3