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

• ChemBase编号: 468818
• 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)NCc3n(ccn3)CC)ccc2)CC1)C1CC1
• Canonical SMILES: CCn1ccnc1CNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-2-25-13-10-23-20(25)15-24-21(27)17-4-3-5-19(14-17)29-18-8-11-26(12-9-18)22(28)16-6-7-16/h3-5,10,13-14,16,18H,2,6-9,11-12,15H2,1H3,(H,24,27)
• InChIKey: LGXRKFAQNRQWNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64562213
• LogD (pH = 7.4): 1.1661686
• Log P: 1.1830412
• 摩尔折射率: 110.1575 cm^3
• 极化性: 42.02882 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -4.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6