N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 362587
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c([nH]cc1C)CN(C(=O)CN1CCC(CC1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15-12-20-18(21-15)13-22(2)19(24)14-23-10-8-17(9-11-23)16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: MDLKZVDROKWJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.999544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.255298
• LogD (pH = 7.4): 0.914012
• Log P: 1.3902912
• 摩尔折射率: 95.9598 cm^3
• 极化性: 37.005222 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.2
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5