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

• ChemBase编号: 661227
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCc3n(ccn3)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1nccn1C)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-25-14-11-23-20(25)7-10-24-21(27)17-3-2-4-19(15-17)29-18-8-12-26(13-9-18)22(28)16-5-6-16/h2-4,11,14-16,18H,5-10,12-13H2,1H3,(H,24,27)
• InChIKey: LQQHGQWIIVJXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
• 别名: 3-{[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: 14.595767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3429545
• LogD (pH = 7.4): 1.0269198
• Log P: 1.0632459
• 摩尔折射率: 110.1083 cm^3
• 极化性: 42.03017 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: 0.61
• LOG S: -2.61
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7