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

• ChemBase编号: 517092
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2nc(COC)ccc2)CCC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-15-18-8-3-9-19(23-18)21(26)25-11-4-7-17(14-25)20-22-10-12-24(20)13-16-5-2-6-16/h3,8-10,12,16-17H,2,4-7,11,13-15H2,1H3
• InChIKey: QSHUAELQUORDRY-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}-6-(methoxymethyl)pyridine
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-(methoxymethyl)pyridine
• 别名: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-6-(methoxymethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6090533
• LogD (pH = 7.4): 2.2469077
• Log P: 2.275691
• 摩尔折射率: 103.9232 cm^3
• 极化性: 39.928204 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6