N-cyclopropyl-4-methoxy-2-{[1-(1-phenoxypropan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 566611
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)C(COc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(COc1ccccc1)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H32N2O4/c1-18(17-30-20-6-4-3-5-7-20)27-14-12-21(13-15-27)31-24-16-22(29-2)10-11-23(24)25(28)26-19-8-9-19/h3-7,10-11,16,18-19,21H,8-9,12-15,17H2,1-2H3,(H,26,28)
• InChIKey: QOUIUFUYPGCIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-{[1-(1-phenoxypropan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-{[1-(1-phenoxypropan-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-4-methoxy-2-{[1-(1-methyl-2-phenoxyethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.3357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48567992
• LogD (pH = 7.4): 2.2496836
• Log P: 3.285215
• 摩尔折射率: 120.5928 cm^3
• 极化性: 46.952415 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.97
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8