3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 736011
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H25N5O/c1-13-10-20-16(21-13)18(24)23-8-3-6-15(12-23)17-19-7-9-22(17)11-14-4-2-5-14/h7,9-10,14-15H,2-6,8,11-12H2,1H3,(H,20,21)
• InChIKey: FOWPXHHQYLDFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.242341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87226635
• LogD (pH = 7.4): 1.5118434
• Log P: 1.5407096
• 摩尔折射率: 92.4307 cm^3
• 极化性: 35.047375 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.2
• LOG S: -2.61
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4