N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-2-methoxy-5-methylbenzamide

• ChemBase编号: 391452
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)NCC2CCN(Cc3nc[nH]c3)CC2)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NCC1CCN(CC1)Cc1c[nH]cn1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-3-4-18(25-2)17(9-14)19(24)21-10-15-5-7-23(8-6-15)12-16-11-20-13-22-16/h3-4,9,11,13,15H,5-8,10,12H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: OXCFVYPEKUPWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-2-methoxy-5-methylbenzamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-2-methoxy-5-methylbenzamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-2-methoxy-5-methylbenzamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.1347201
• Log P: 1.5781941
• 摩尔折射率: 98.8518 cm^3
• 极化性: 37.538902 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.887606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.402109

Provided by Chembridge

• Log P: 1.06
• LOG S: -2.6
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2