4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(3-ethoxypropyl)-3-methoxybenzamide

• ChemBase编号: 641745
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCCOCC)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: CCOCCCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H36N2O4/c1-3-28-16-6-13-24-23(26)18-9-10-21(22(17-18)27-2)29-20-11-14-25(15-12-20)19-7-4-5-8-19/h9-10,17,19-20H,3-8,11-16H2,1-2H3,(H,24,26)
• InChIKey: NJVRCXGCAWHGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(3-ethoxypropyl)-3-methoxybenzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(3-ethoxypropyl)-3-methoxybenzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(3-ethoxypropyl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.7039175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87940097
• LogD (pH = 7.4): 0.46721733
• Log P: 2.4835198
• 摩尔折射率: 115.4813 cm^3
• 极化性: 44.741108 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.0
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7