2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]benzamide

• ChemBase编号: 457421
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCCn1ccnc1C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H32N4O4/c1-17-25-11-15-27(17)12-3-10-26-23(29)21-16-20(31-2)6-7-22(21)32-19-8-13-28(14-9-19)24(30)18-4-5-18/h6-7,11,15-16,18-19H,3-5,8-10,12-14H2,1-2H3,(H,26,29)
• InChIKey: MPVKZPDNDLPBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.727808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15721206
• LogD (pH = 7.4): 0.61069375
• Log P: 0.8556677
• 摩尔折射率: 121.3276 cm^3
• 极化性: 46.40567 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -5.36
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8