N-(2-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase编号: 699239
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H28N2O2/c1-14-6-7-19-18(11-14)15(2)20(24-19)13-22-10-4-5-17(12-22)8-9-21-16(3)23/h6-7,11,17H,4-5,8-10,12-13H2,1-3H3,(H,21,23)
• InChIKey: SBEDCYFIDKSDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-3-yl}ethyl)acetamide
• 别名: N-(2-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.821186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.40658945
• LogD (pH = 7.4): 0.9413499
• Log P: 2.9558036
• 摩尔折射率: 97.6463 cm^3
• 极化性: 38.67119 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.14
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5