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

• ChemBase编号: 472117
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1(c(ncc1)C)CCNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCCn1ccnc1C
• InChI: InChI=1S/C26H32N4O2/c1-21-27-14-19-30(21)20-15-28-26(31)23-7-9-24(10-8-23)32-25-12-17-29(18-13-25)16-11-22-5-3-2-4-6-22/h2-10,14,19,25H,11-13,15-18,20H2,1H3,(H,28,31)
• InChIKey: PBCUUAODYOFYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.28
• LOG S: -6.01
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 127.6962 cm^3
• 极化性: 48.900917 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.042412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1659412
• LogD (pH = 7.4): 1.2640356
• Log P: 2.959823