N-(4-methoxy-2-methylphenyl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide

• ChemBase编号: 314852
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N(C(=O)CCN1CCN(Cc2ccncc2)CC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCN1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O2/c1-17-15-19(27-2)3-4-20(17)23-21(26)7-10-24-11-13-25(14-12-24)16-18-5-8-22-9-6-18/h3-6,8-9,15H,7,10-14,16H2,1-2H3,(H,23,26)
• InChIKey: YTAFCGFCOUCRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.918649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6273043
• LogD (pH = 7.4): 1.1590961
• Log P: 2.0491378
• 摩尔折射率: 109.0596 cm^3
• 极化性: 41.557648 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.46
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7