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

• ChemBase编号: 836630
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)NC2CCC2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCC1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O4/c1-26-17-7-8-19(18(13-17)20(24)22-15-3-2-4-15)27-16-9-11-23(12-10-16)21(25)14-5-6-14/h7-8,13-16H,2-6,9-12H2,1H3,(H,22,24)
• InChIKey: WEMBXBKCVOIRTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6758492
• LogD (pH = 7.4): 1.6758494
• Log P: 1.6758496
• 摩尔折射率: 101.8932 cm^3
• 极化性: 39.340584 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: 1.44
• LOG S: -3.15
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6