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

• ChemBase编号: 577004
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-18-9-8-17(20(23-18)28-2)21(26)25-11-4-7-16(14-25)19-22-10-12-24(19)13-15-5-3-6-15/h8-10,12,15-16H,3-7,11,13-14H2,1-2H3
• InChIKey: PIBHMSKSJWTHTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1395245
• LogD (pH = 7.4): 2.7773812
• Log P: 2.8061647
• 摩尔折射率: 106.8037 cm^3
• 极化性: 40.61562 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.54
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6