4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(thiolan-3-yl)benzamide

• ChemBase编号: 733776
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC2CCSC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1CSCC1)C1CC1
• InChI: InChI=1S/C20H26N2O3S/c23-19(21-16-9-12-26-13-16)14-3-5-17(6-4-14)25-18-7-10-22(11-8-18)20(24)15-1-2-15/h3-6,15-16,18H,1-2,7-13H2,(H,21,23)
• InChIKey: IEMMJQBPTXRVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(thiolan-3-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(thiolan-3-yl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-(tetrahydro-3-thienyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.145114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5601802
• LogD (pH = 7.4): 1.5601807
• Log P: 1.5601807
• 摩尔折射率: 103.3595 cm^3
• 极化性: 39.871494 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5