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

• ChemBase编号: 743761
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2n(ccn2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1nccn1C)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-25-15-12-23-20(25)8-11-24-21(27)16-4-6-18(7-5-16)29-19-9-13-26(14-10-19)22(28)17-2-3-17/h4-7,12,15,17,19H,2-3,8-11,13-14H2,1H3,(H,24,27)
• InChIKey: MAIQNSHZVHMHFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3429544
• LogD (pH = 7.4): 1.0269198
• Log P: 1.0632459
• 摩尔折射率: 110.1083 cm^3
• 极化性: 42.029568 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7