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

• ChemBase编号: 409914
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC2COCC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC1COCC1)C1CC1
• InChI: InChI=1S/C21H28N2O4/c24-20(22-13-15-9-12-26-14-15)16-3-5-18(6-4-16)27-19-7-10-23(11-8-19)21(25)17-1-2-17/h3-6,15,17,19H,1-2,7-14H2,(H,22,24)
• InChIKey: MPXNXDIFBJGEJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9421619
• LogD (pH = 7.4): 0.9421625
• Log P: 0.9421625
• 摩尔折射率: 102.2115 cm^3
• 极化性: 39.354565 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6