4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2,6-dimethoxyphenyl)methyl]benzamide

• ChemBase编号: 537931
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2c(OC)cccc2OC)cc1)C1CC1
• Canonical SMILES: COc1cccc(c1CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)OC
• InChI: InChI=1S/C25H30N2O5/c1-30-22-4-3-5-23(31-2)21(22)16-26-24(28)17-8-10-19(11-9-17)32-20-12-14-27(15-13-20)25(29)18-6-7-18/h3-5,8-11,18,20H,6-7,12-16H2,1-2H3,(H,26,28)
• InChIKey: AUIFLMOOEOOTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2,6-dimethoxyphenyl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2,6-dimethoxyphenyl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2,6-dimethoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.963873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3325179
• LogD (pH = 7.4): 2.332518
• Log P: 2.332518
• 摩尔折射率: 121.1568 cm^3
• 极化性: 46.642902 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.27
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6