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

• ChemBase编号: 331284
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)CCc2cn(nc2)C)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H27N5O2/c1-21-14-15(13-20-21)3-4-17(24)22-8-5-16(6-9-22)18-19-7-10-23(18)11-12-25-2/h7,10,13-14,16H,3-6,8-9,11-12H2,1-2H3
• InChIKey: QFDCCMNDMWQLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 4-[1-(2-methoxyethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0976879
• LogD (pH = 7.4): 0.5453291
• Log P: 0.57482976
• 摩尔折射率: 107.6175 cm^3
• 极化性: 36.670834 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.07
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7