N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide

• ChemBase编号: 538361
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CCNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H32N2O/c1-21(2,3)20(24)22-11-10-16-7-6-12-23(15-16)19-13-17-8-4-5-9-18(17)14-19/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,22,24)
• InChIKey: AYJFYMMIJCZRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide
• 别名: N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 16.106133
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.580936
• LogD (pH = 7.4): 1.5174844
• Log P: 4.0376897
• 摩尔折射率: 100.2825 cm^3
• 极化性: 39.09479 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5