N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 449466
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(CN2CCCCC2)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)CN1CCCCC1)Cc1nccn1C
• InChI: InChI=1S/C20H28N4O2/c1-22-12-9-21-19(22)16-24(13-14-25)20(26)18-7-5-17(6-8-18)15-23-10-3-2-4-11-23/h5-9,12,25H,2-4,10-11,13-16H2,1H3
• InChIKey: DIFACIFZYRIKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4436343
• LogD (pH = 7.4): -0.2940712
• Log P: 1.2757448
• 摩尔折射率: 103.6979 cm^3
• 极化性: 39.313633 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.17
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7