3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide

• ChemBase编号: 738088
• 分子式: C20H38N2O2
• 平均质量: 338.52792
• 单一同位素质量: 338.29332847
• SMILES: N1(CC(CCC=C(C)C)C)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C20H38N2O2/c1-17(2)6-5-7-18(3)16-22-13-10-19(11-14-22)8-9-20(23)21-12-15-24-4/h6,18-19H,5,7-16H2,1-4H3,(H,21,23)
• InChIKey: YUPSMDLALAOUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.857565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31285095
• LogD (pH = 7.4): 0.31407595
• Log P: 3.1702256
• 摩尔折射率: 102.8553 cm^3
• 极化性: 40.029587 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10