3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide

• ChemBase编号: 630310
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(Cc2cc3c(OCC3)cc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H30N2O3/c1-24-13-9-21-20(23)5-3-16-6-10-22(11-7-16)15-17-2-4-19-18(14-17)8-12-25-19/h2,4,14,16H,3,5-13,15H2,1H3,(H,21,23)
• InChIKey: IORAQQAVSVTRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.879614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2971568
• LogD (pH = 7.4): 0.3229058
• Log P: 1.8728986
• 摩尔折射率: 99.6939 cm^3
• 极化性: 38.67262 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7