3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 539135
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: n1c(c[nH]c1CCCC)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H38N4O3/c1-4-5-8-24-26-16-21(28-24)18-29-13-6-7-19(17-29)9-12-25(30)27-15-20-10-11-22(31-2)14-23(20)32-3/h10-11,14,16,19H,4-9,12-13,15,17-18H2,1-3H3,(H,26,28)(H,27,30)
• InChIKey: OJTWEPVTVVWIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.282364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0930853
• LogD (pH = 7.4): 2.7031293
• Log P: 3.200481
• 摩尔折射率: 127.0418 cm^3
• 极化性: 49.47607 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.59
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8