4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 694315
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)N2CCC(Cn3c(ncc3)C)CC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C15H21N5O/c1-12-16-6-10-20(12)11-13-3-7-19(8-4-13)15(21)14-17-5-9-18(14)2/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3
• InChIKey: DOFSMIMZEGZETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 4-[(2-methylimidazol-1-yl)methyl]-1-(1-methylimidazole-2-carbonyl)piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.76156145
• LogD (pH = 7.4): 0.008427833
• Log P: 0.25274318
• 摩尔折射率: 80.8897 cm^3
• 极化性: 30.179842 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.29
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3