1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 534183
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CCc1cccnc1
• InChI: InChI=1S/C17H23N5O/c1-20-8-7-19-16(20)14-21-9-11-22(12-10-21)17(23)5-4-15-3-2-6-18-13-15/h2-3,6-8,13H,4-5,9-12,14H2,1H3
• InChIKey: BKKGEPODRZLUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(3-pyridin-3-ylpropanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47578275
• LogD (pH = 7.4): 0.20543931
• Log P: 0.22826505
• 摩尔折射率: 89.2665 cm^3
• 极化性: 34.33421 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.6
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5