N-(3,4-difluorophenyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 496105
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H18F2N4O/c1-21-9-6-19-15(21)11-4-7-22(8-5-11)16(23)20-12-2-3-13(17)14(18)10-12/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,20,23)
• InChIKey: CKHGRYWMSGFBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-4-(1-methylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-4-(1-methyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.158356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4122496
• LogD (pH = 7.4): 2.0755055
• Log P: 2.1081395
• 摩尔折射率: 83.9123 cm^3
• 极化性: 30.574873 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2