1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 684496
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCCn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCCn1ccnc1C
• InChI: InChI=1S/C21H31N5O/c1-17-22-9-13-24(17)11-4-8-20(27)25-12-3-7-19(16-25)21-23-10-14-26(21)15-18-5-2-6-18/h9-10,13-14,18-19H,2-8,11-12,15-16H2,1H3
• InChIKey: CBNXLDGKYNZDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0450607
• LogD (pH = 7.4): 1.4507592
• Log P: 1.7246097
• 摩尔折射率: 105.9822 cm^3
• 极化性: 40.766468 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7