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

• ChemBase编号: 314364
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCSC)cc1)C1CC1
• Canonical SMILES: CSCCCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H28N2O3S/c1-26-14-2-11-21-19(23)15-5-7-17(8-6-15)25-18-9-12-22(13-10-18)20(24)16-3-4-16/h5-8,16,18H,2-4,9-14H2,1H3,(H,21,23)
• InChIKey: GMJFXURSILSQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[3-(methylthio)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.063942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9316233
• LogD (pH = 7.4): 1.9316239
• Log P: 1.9316239
• 摩尔折射率: 105.4551 cm^3
• 极化性: 40.59348 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -5.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7