3-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase编号: 733839
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: c1(c(OC2CCCC2)cccc1)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C23H36N2O3/c1-27-17-14-24-23(26)11-10-19-12-15-25(16-13-19)18-20-6-2-5-9-22(20)28-21-7-3-4-8-21/h2,5-6,9,19,21H,3-4,7-8,10-18H2,1H3,(H,24,26)
• InChIKey: CNUCDKXCDWXUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• 别名: 3-{1-[2-(cyclopentyloxy)benzyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.744211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20003591
• LogD (pH = 7.4): 1.9200331
• Log P: 3.187712
• 摩尔折射率: 112.7975 cm^3
• 极化性: 44.27756 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.03
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9