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

• ChemBase编号: 546214
• 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)C)C(C(=O)N1CCN(c2ncccc2C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H27N5O/c1-14(2)17-21-8-9-24(17)16(4)19(25)23-12-10-22(11-13-23)18-15(3)6-5-7-20-18/h5-9,14,16H,10-13H2,1-4H3
• InChIKey: ODOLAHYQJJVANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6508051
• LogD (pH = 7.4): 2.5129638
• Log P: 2.760642
• 摩尔折射率: 99.4921 cm^3
• 极化性: 37.558887 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.96
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4