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

• ChemBase编号: 433816
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2ccc(OC(C)C)cc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C21H34N2O3/c1-17(2)26-20-7-4-19(5-8-20)16-23-13-10-18(11-14-23)6-9-21(24)22-12-15-25-3/h4-5,7-8,17-18H,6,9-16H2,1-3H3,(H,22,24)
• InChIKey: JDAQZMHZPDJGIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.866335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5809781
• LogD (pH = 7.4): 1.0246186
• Log P: 2.606393
• 摩尔折射率: 105.5517 cm^3
• 极化性: 41.322388 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: 2.97
• LOG S: -3.41
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8