3-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase编号: 464947
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N(C(=O)CCc1cc(c(cc1)OC)OC)(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: COc1cc(CCC(=O)N(C2CCCN(C2)CCc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C25H34N2O3/c1-26(25(28)14-12-21-11-13-23(29-2)24(18-21)30-3)22-10-7-16-27(19-22)17-15-20-8-5-4-6-9-20/h4-6,8-9,11,13,18,22H,7,10,12,14-17,19H2,1-3H3
• InChIKey: SLLDGWIEDGBANQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8848147
• LogD (pH = 7.4): 2.6028285
• Log P: 3.877973
• 摩尔折射率: 121.1065 cm^3
• 极化性: 47.152344 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: -3.6
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7