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

• ChemBase编号: 417486
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NC3CCOC3)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC1COCC1)C1CC1
• InChI: InChI=1S/C20H26N2O4/c23-19(21-16-8-11-25-13-16)15-2-1-3-18(12-15)26-17-6-9-22(10-7-17)20(24)14-4-5-14/h1-3,12,14,16-17H,4-11,13H2,(H,21,23)
• InChIKey: ZOEICFQKDQUSJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.663111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8246136
• LogD (pH = 7.4): 0.8246139
• Log P: 0.8246139
• 摩尔折射率: 97.2279 cm^3
• 极化性: 37.51943 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.56
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5