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

• ChemBase编号: 692586
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCn2cncc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCn1cncc1)C1CC1
• InChI: InChI=1S/C21H26N4O3/c26-20(23-10-14-24-13-9-22-15-24)16-3-5-18(6-4-16)28-19-7-11-25(12-8-19)21(27)17-1-2-17/h3-6,9,13,15,17,19H,1-2,7-8,10-12,14H2,(H,23,26)
• InChIKey: RVICRVUZHCYLJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2985914
• LogD (pH = 7.4): 0.76292825
• Log P: 0.8303145
• 摩尔折射率: 105.5583 cm^3
• 极化性: 40.27216 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: 0.03
• LOG S: -4.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7