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

• ChemBase编号: 445049
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCCn2c(ncc2)C)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCCn1ccnc1C
• InChI: InChI=1S/C21H31N5O/c1-17-22-9-14-24(17)11-3-6-20(27)25-12-7-19(8-13-25)21-23-10-15-26(21)16-18-4-2-5-18/h9-10,14-15,18-19H,2-8,11-13,16H2,1H3
• InChIKey: ZCQXKQCPKPTUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 4-[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): -0.12455958
• LogD (pH = 7.4): 1.2931179
• Log P: 1.5687022
• 摩尔折射率: 106.1362 cm^3
• 极化性: 40.76656 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: 1.51
• LOG S: -3.18
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7