N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 592299
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: C(=O)(N(CC#Cc1ccccc1)CC=C)C1CCN(CC1)C(C)C
• Canonical SMILES: C=CCN(C(=O)C1CCN(CC1)C(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C21H28N2O/c1-4-14-23(15-8-11-19-9-6-5-7-10-19)21(24)20-12-16-22(17-13-20)18(2)3/h4-7,9-10,18,20H,1,12-17H2,2-3H3
• InChIKey: VRSDZZCYVRDZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N-allyl-1-isopropyl-N-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.27134392
• LogD (pH = 7.4): 1.6802554
• Log P: 3.6066396
• 摩尔折射率: 98.5602 cm^3
• 极化性: 38.642914 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7