1-(3-methylpiperidin-1-yl)-3-[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]propan-1-one

• ChemBase编号: 362585
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: N1(C(=O)CCN(CC#C)CC=C)CC(CCC1)C
• Canonical SMILES: C=CCN(CCC(=O)N1CCCC(C1)C)CC#C
• InChI: InChI=1S/C15H24N2O/c1-4-9-16(10-5-2)12-8-15(18)17-11-6-7-14(3)13-17/h1,5,14H,2,6-13H2,3H3
• InChIKey: ANEGAFRCZWVBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-[prop-2-en-1-yl(prop-2-yn-1-yl)amino]propan-1-one
• 别名: N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-N-prop-2-yn-1-ylprop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.71183664
• LogD (pH = 7.4): 1.0478926
• Log P: 1.7202469
• 摩尔折射率: 75.7442 cm^3
• 极化性: 29.030231 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7