N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 381326
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(OC2CCN(CC2)CCc2ccccc2)ccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cccc(c1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C26H32N4O2/c1-20-18-27-25(28-20)19-29(2)26(31)22-9-6-10-24(17-22)32-23-12-15-30(16-13-23)14-11-21-7-4-3-5-8-21/h3-10,17-18,23H,11-16,19H2,1-2H3,(H,27,28)
• InChIKey: AOQRPTJSFUSIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.999291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7625681
• LogD (pH = 7.4): 1.515464
• Log P: 2.9640472
• 摩尔折射率: 127.6976 cm^3
• 极化性: 48.90147 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.57
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8