N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 313251
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CCC(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H30N2O2/c1-4-23-14-18(9-10-19(23)24)20(25)22-21(2,3)13-15-11-16-7-5-6-8-17(16)12-15/h5-8,15,18H,4,9-14H2,1-3H3,(H,22,25)
• InChIKey: SVDARCSWAUGOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.818663
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7323978
• LogD (pH = 7.4): 2.732398
• Log P: 2.732398
• 摩尔折射率: 100.1222 cm^3
• 极化性: 38.75545 Å^3
• 极化表面积: 49.41 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: 2.97
• LOG S: -4.23
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5