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

• ChemBase编号: 827349
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCn2c(ncc2)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCCn1ccnc1C
• InChI: InChI=1S/C23H30N4O3/c1-17-24-12-16-26(17)13-2-11-25-22(28)18-5-7-20(8-6-18)30-21-9-14-27(15-10-21)23(29)19-3-4-19/h5-8,12,16,19,21H,2-4,9-11,13-15H2,1H3,(H,25,28)
• InChIKey: OTBXJNOWTRGXLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5897425E-4
• LogD (pH = 7.4): 0.76836514
• Log P: 1.0133389
• 摩尔折射率: 114.8644 cm^3
• 极化性: 43.870663 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.6
• LOG S: -5.51
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8