N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 612078
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: O1c2c(CC1C)cc(CNC(=O)CC1CCN(CC1)CCC)cc2
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C20H30N2O2/c1-3-8-22-9-6-16(7-10-22)13-20(23)21-14-17-4-5-19-18(12-17)11-15(2)24-19/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: GOWOZJUOSGOFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.786741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5693184
• LogD (pH = 7.4): 0.828775
• Log P: 2.7712107
• 摩尔折射率: 97.7408 cm^3
• 极化性: 37.983704 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.39
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6