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

• ChemBase编号: 648075
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C26H32N4O2/c1-28-19-15-27-25(28)20-29(2)26(31)22-8-10-23(11-9-22)32-24-13-17-30(18-14-24)16-12-21-6-4-3-5-7-21/h3-11,15,19,24H,12-14,16-18,20H2,1-2H3
• InChIKey: UIKNSBMLHZQKIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60587555
• LogD (pH = 7.4): 1.58505
• Log P: 3.056353
• 摩尔折射率: 128.0028 cm^3
• 极化性: 48.895897 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.75
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8