2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 644239
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(CC1)c1ccncc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H26N4O/c1-14(2)18-21-10-13-23(18)15(3)19(24)22-11-6-17(7-12-22)16-4-8-20-9-5-16/h4-5,8-10,13-15,17H,6-7,11-12H2,1-3H3
• InChIKey: LALGCLFWRBKTIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 4-{1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1198847
• LogD (pH = 7.4): 2.0513864
• Log P: 2.1857126
• 摩尔折射率: 94.3744 cm^3
• 极化性: 36.491978 Å^3
• 极化表面积: 51.02 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: 1.8
• LOG S: -1.82
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4