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

• ChemBase编号: 570022
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(c2sccc2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(c1cccs1)C)C1CC1
• InChI: InChI=1S/C22H26N2O3S/c1-15(20-3-2-14-28-20)23-21(25)16-6-8-18(9-7-16)27-19-10-12-24(13-11-19)22(26)17-4-5-17/h2-3,6-9,14-15,17,19H,4-5,10-13H2,1H3,(H,23,25)
• InChIKey: QIZJMRJBEZKGRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.98564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9773166
• LogD (pH = 7.4): 2.977317
• Log P: 2.977317
• 摩尔折射率: 109.5391 cm^3
• 极化性: 42.10206 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6