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

• ChemBase编号: 586817
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H34N2O3/c1-30-24-11-10-22(25(16-24)31-2)17-27-26(29)12-9-19-6-5-13-28(18-19)23-14-20-7-3-4-8-21(20)15-23/h3-4,7-8,10-11,16,19,23H,5-6,9,12-15,17-18H2,1-2H3,(H,27,29)
• InChIKey: PWTDHFNSZJGFRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4886574
• LogD (pH = 7.4): 1.6247549
• Log P: 3.913058
• 摩尔折射率: 124.0744 cm^3
• 极化性: 48.17951 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6