2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 608373
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(N(C1CN(CCCc2ccccc2)CCC1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H34N2O3/c1-26(25(28)18-21-13-14-23(29-2)24(17-21)30-3)22-12-8-16-27(19-22)15-7-11-20-9-5-4-6-10-20/h4-6,9-10,13-14,17,22H,7-8,11-12,15-16,18-19H2,1-3H3
• InChIKey: JHUQQNTWLZEQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73914874
• LogD (pH = 7.4): 2.382526
• Log P: 3.877973
• 摩尔折射率: 121.1065 cm^3
• 极化性: 47.151905 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7