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

• ChemBase编号: 524909
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCOc2ccccc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCOc1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-25(24(27)13-15-28-23-11-3-2-4-12-23)21-10-7-14-26(18-21)22-16-19-8-5-6-9-20(19)17-22/h2-6,8-9,11-12,21-22H,7,10,13-18H2,1H3
• InChIKey: HTQPVYKQZOROKB-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]-N-methyl-3-phenoxypropanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-phenoxypropanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-phenoxypropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59571266
• LogD (pH = 7.4): 2.213993
• Log P: 3.7679791
• 摩尔折射率: 112.4985 cm^3
• 极化性: 43.835278 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6