3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine

• ChemBase编号: 538647
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(CCCn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1nccn1CCCN1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H31N5/c1-17-21-8-13-24(17)12-4-11-23-10-3-7-19(16-23)20-22-9-14-25(20)15-18-5-2-6-18/h8-9,13-14,18-19H,2-7,10-12,15-16H2,1H3
• InChIKey: BCEUICNOLSIMBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2896073
• LogD (pH = 7.4): 0.31688774
• Log P: 2.1591473
• 摩尔折射率: 101.7121 cm^3
• 极化性: 39.08624 Å^3
• 极化表面积: 38.88 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: 2.15
• LOG S: -2.52
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7