3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidine

• ChemBase编号: 644893
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n12c(nc(c1)CN1CC(c3n(ccn3)CC3CCC3)CCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H29N5/c1-17-7-8-21-24-20(16-27(21)12-17)15-25-10-3-6-19(14-25)22-23-9-11-26(22)13-18-4-2-5-18/h7-9,11-12,16,18-19H,2-6,10,13-15H2,1H3
• InChIKey: OOYVXJWUFWQGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidine
• 别名: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4046514
• LogD (pH = 7.4): 2.4294171
• Log P: 3.1748657
• 摩尔折射率: 109.4755 cm^3
• 极化性: 41.627735 Å^3
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.45
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5