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

• ChemBase编号: 765902
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(Cc2cc(OC3CCCC3)ccc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C23H36N2O3/c1-27-16-13-24-23(26)10-9-19-11-14-25(15-12-19)18-20-5-4-8-22(17-20)28-21-6-2-3-7-21/h4-5,8,17,19,21H,2-3,6-7,9-16,18H2,1H3,(H,24,26)
• InChIKey: YZRSAOSTYMGWTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.837531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025469761
• LogD (pH = 7.4): 1.6516837
• Log P: 3.187712
• 摩尔折射率: 112.7975 cm^3
• 极化性: 44.27735 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: -3.98
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9