6-oxo-1-(3-phenylpropyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 862532
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(C(=O)N(CC#C)CC=C)CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CCCc1ccccc1)CC#C
• InChI: InChI=1S/C21H26N2O2/c1-3-14-22(15-4-2)21(25)19-12-13-20(24)23(17-19)16-8-11-18-9-6-5-7-10-18/h1,4-7,9-10,19H,2,8,11-17H2
• InChIKey: RGHPUUIEYOUBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(3-phenylpropyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(3-phenylpropyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-6-oxo-1-(3-phenylpropyl)-N-2-propyn-1-yl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5247326
• LogD (pH = 7.4): 2.5247328
• Log P: 2.5247328
• 摩尔折射率: 100.1686 cm^3
• 极化性: 38.302612 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9