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

• ChemBase编号: 835775
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCOC)cc1)C1CC1
• Canonical SMILES: COCCCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H28N2O4/c1-25-14-2-11-21-19(23)15-5-7-17(8-6-15)26-18-9-12-22(13-10-18)20(24)16-3-4-16/h5-8,16,18H,2-4,9-14H2,1H3,(H,21,23)
• InChIKey: JBCSDDJEYUELGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93637127
• LogD (pH = 7.4): 0.9363718
• Log P: 0.9363718
• 摩尔折射率: 99.5267 cm^3
• 极化性: 38.23921 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7