N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,5-dimethoxyphenyl)-N-methylacetamide

• ChemBase编号: 473789
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)OC
• InChI: InChI=1S/C25H32N2O3/c1-26(25(28)16-20-15-23(29-2)10-11-24(20)30-3)21-9-6-12-27(17-21)22-13-18-7-4-5-8-19(18)14-22/h4-5,7-8,10-11,15,21-22H,6,9,12-14,16-17H2,1-3H3
• InChIKey: OIXXVLHBSKECFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,5-dimethoxyphenyl)-N-methylacetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,5-dimethoxyphenyl)-N-methylacetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(2,5-dimethoxyphenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37182873
• LogD (pH = 7.4): 1.9988221
• Log P: 3.53306
• 摩尔折射率: 119.4853 cm^3
• 极化性: 46.336025 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.79
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4