4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide

• ChemBase编号: 325804
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C26H30N4O3/c1-16-3-10-22-23(15-16)29-24(28-22)17(2)27-25(31)18-6-8-20(9-7-18)33-21-11-13-30(14-12-21)26(32)19-4-5-19/h3,6-10,15,17,19,21H,4-5,11-14H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: YQPKOAUMWJATPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.67249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8451912
• LogD (pH = 7.4): 3.0852213
• Log P: 3.0894709
• 摩尔折射率: 126.003 cm^3
• 极化性: 49.512535 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -6.43
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6