1-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]piperidine-3-carboxamide

• ChemBase编号: 713002
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)C)CC(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H30N2O2/c1-15(24)23-10-6-9-19(14-23)20(25)22-21(2,3)13-16-11-17-7-4-5-8-18(17)12-16/h4-5,7-8,16,19H,6,9-14H2,1-3H3,(H,22,25)
• InChIKey: GOOUTKJVDFXAHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818866
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5543842
• LogD (pH = 7.4): 2.5543847
• Log P: 2.5543847
• 摩尔折射率: 100.0193 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4