4-({2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 856846
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C1(C(C1C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H30N4O/c1-21(2)18(22(21,3)4)20(27)25-12-7-17(8-13-25)19-24-11-14-26(19)15-16-5-9-23-10-6-16/h5-6,9-11,14,17-18H,7-8,12-13,15H2,1-4H3
• InChIKey: UTRLSSYTXUCQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4460853
• LogD (pH = 7.4): 2.3424788
• Log P: 2.375766
• 摩尔折射率: 106.25 cm^3
• 极化性: 41.28676 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: 2.59
• LOG S: -2.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4