6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 592563
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cc3c(nccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C23H26N4O/c28-23(19-8-9-21-18(14-19)6-2-10-24-21)27-12-3-7-20(16-27)22-25-11-13-26(22)15-17-4-1-5-17/h2,6,8-11,13-14,17,20H,1,3-5,7,12,15-16H2
• InChIKey: FFBBFPOXYSSXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 6-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}quinoline
• 别名: 6-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.628012
• LogD (pH = 7.4): 3.278966
• Log P: 3.3079193
• 摩尔折射率: 109.3285 cm^3
• 极化性: 43.074528 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.0
• LOG S: -3.64
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4