2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 489908
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(C(=O)NCc2n(ccn2)CC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nccn1CC)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N4O4/c1-3-26-13-10-24-21(26)15-25-22(28)19-14-18(30-2)6-7-20(19)31-17-8-11-27(12-9-17)23(29)16-4-5-16/h6-7,10,13-14,16-17H,3-5,8-9,11-12,15H2,1-2H3,(H,25,28)
• InChIKey: CFJFEHPJNSJOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethylimidazol-2-yl)methyl]-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.632028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.487951
• LogD (pH = 7.4): 1.0084971
• Log P: 1.0253699
• 摩尔折射率: 116.6207 cm^3
• 极化性: 44.56507 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.63
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6