2-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 389040
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C24H32N2O2/c1-25-15-8-11-21(18-25)19-26(16-14-20-9-4-3-5-10-20)24(27)17-22-12-6-7-13-23(22)28-2/h3-7,9-10,12-13,21H,8,11,14-19H2,1-2H3
• InChIKey: ANWRLMSVAFFDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• 别名: 2-(2-methoxyphenyl)-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53047824
• LogD (pH = 7.4): 2.1954434
• Log P: 3.6358302
• 摩尔折射率: 114.9823 cm^3
• 极化性: 44.72652 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7