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

• ChemBase编号: 663317
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(c2ncccc2C)CCN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCCn1ccnc1C
• InChI: InChI=1S/C18H25N5O/c1-15-5-3-7-20-18(15)23-13-11-22(12-14-23)17(24)6-4-9-21-10-8-19-16(21)2/h3,5,7-8,10H,4,6,9,11-14H2,1-2H3
• InChIKey: LFUYGYIHBGRYLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6980307
• LogD (pH = 7.4): 1.1138948
• Log P: 1.4740297
• 摩尔折射率: 95.2512 cm^3
• 极化性: 35.720432 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: 3
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5