1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 765309
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(ncc1)C)C(CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1)C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)CC(n1ccnc1C)C
• InChI: InChI=1S/C19H27N5O/c1-14-11-18(12-15(2)21-14)22-7-9-23(10-8-22)19(25)13-16(3)24-6-5-20-17(24)4/h5-6,11-12,16H,7-10,13H2,1-4H3
• InChIKey: DGIOMEZVSNFYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 极化性: 37.48008 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1637435
• LogD (pH = 7.4): -1.0891784
• Log P: 0.7568049
• 摩尔折射率: 98.7433 cm^3

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.69