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

• ChemBase编号: 678324
• 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)c2nc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C23H26N4O/c28-23(21-11-10-18-7-1-2-9-20(18)25-21)27-13-4-8-19(16-27)22-24-12-14-26(22)15-17-5-3-6-17/h1-2,7,9-12,14,17,19H,3-6,8,13,15-16H2
• InChIKey: IJEKWEYQWKDCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}quinoline
• 别名: 2-({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): 3.0271285
• LogD (pH = 7.4): 3.6649861
• Log P: 3.6937695
• 摩尔折射率: 108.9565 cm^3
• 极化性: 43.08219 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: 2.37
• LOG S: -3.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4