N-cyclopropyl-4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 831169
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(CC2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C)C(=O)NC1CC1
• InChI: InChI=1S/C17H24N2O3/c1-19-9-7-14(8-10-19)22-16-11-12(3-6-15(16)21-2)17(20)18-13-4-5-13/h3,6,11,13-14H,4-5,7-10H2,1-2H3,(H,18,20)
• InChIKey: SXXREKPDCIHINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-cyclopropyl-4-methoxy-3-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.807403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5816356
• LogD (pH = 7.4): 0.1814718
• Log P: 1.2245903
• 摩尔折射率: 85.6218 cm^3
• 极化性: 33.00159 Å^3
• 极化表面积: 50.8 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: 0.98
• LOG S: -2.8
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4