2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(propan-2-yloxy)ethyl]benzamide

• ChemBase编号: 817269
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCOC(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCOC(C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H36N2O4/c1-17(2)28-15-12-24-23(26)21-16-20(27-3)8-9-22(21)29-19-10-13-25(14-11-19)18-6-4-5-7-18/h8-9,16-19H,4-7,10-15H2,1-3H3,(H,24,26)
• InChIKey: FKLVSKWGDAECIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(propan-2-yloxy)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-isopropoxyethyl)-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2-isopropoxyethyl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.696852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5328356
• LogD (pH = 7.4): 0.78744864
• Log P: 2.840135
• 摩尔折射率: 115.0347 cm^3
• 极化性: 44.741386 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: 3.19
• LOG S: -4.89
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7