1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 609248
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C2CN(C(=O)CCc3cn(nc3)C)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C16H23N5O/c1-19-9-7-17-16(19)14-4-3-8-21(12-14)15(22)6-5-13-10-18-20(2)11-13/h7,9-11,14H,3-6,8,12H2,1-2H3
• InChIKey: BUQJDQOHJSCUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09522539
• LogD (pH = 7.4): 0.7469267
• Log P: 0.77771276
• 摩尔折射率: 96.42 cm^3
• 极化性: 32.285366 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.79
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4