2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(cyclopropylmethyl)-5-methoxybenzamide

• ChemBase编号: 555878
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)NCC2CC2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1CC1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O4/c1-26-17-6-7-19(18(12-17)20(24)22-13-14-2-3-14)27-16-8-10-23(11-9-16)21(25)15-4-5-15/h6-7,12,14-16H,2-5,8-11,13H2,1H3,(H,22,24)
• InChIKey: QEPQTVHOSCSKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(cyclopropylmethyl)-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(cyclopropylmethyl)-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-(cyclopropylmethyl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.7247925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5462933
• LogD (pH = 7.4): 1.5462934
• Log P: 1.5462936
• 摩尔折射率: 102.023 cm^3
• 极化性: 39.340614 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.12
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7