2-(4-acetylphenoxy)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide

• ChemBase编号: 483376
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)COc2ccc(C(=O)C)cc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H30N2O3/c1-18(28)19-9-11-24(12-10-19)30-17-25(29)26(2)22-8-5-13-27(16-22)23-14-20-6-3-4-7-21(20)15-23/h3-4,6-7,9-12,22-23H,5,8,13-17H2,1-2H3
• InChIKey: MQEGRJPBVVGYOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.092505
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.01233475
• LogD (pH = 7.4): 1.6552387
• Log P: 3.0886137
• 摩尔折射率: 118.2019 cm^3
• 极化性: 45.7128 Å^3
• 极化表面积: 49.85 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: 4.05
• LOG S: -3.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6