1-(2-methoxyacetyl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 500000
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(CC(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-18(2)15-24(14-7-11-19-9-5-4-6-10-19)22(26)20-12-8-13-23(16-20)21(25)17-27-3/h4-6,9-10,18,20H,8,12-17H2,1-3H3
• InChIKey: KBUPSVMXDJTMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-isobutyl-1-(methoxyacetyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5549898
• LogD (pH = 7.4): 2.55499
• Log P: 2.55499
• 摩尔折射率: 104.5449 cm^3
• 极化性: 41.06636 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8