N,N-bis(prop-2-en-1-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide

• ChemBase编号: 478746
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(CN1CCC(Oc2ncccn2)CC1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN1CCC(CC1)Oc1ncccn1)CC=C
• InChI: InChI=1S/C17H24N4O2/c1-3-10-21(11-4-2)16(22)14-20-12-6-15(7-13-20)23-17-18-8-5-9-19-17/h3-5,8-9,15H,1-2,6-7,10-14H2
• InChIKey: XKFJIGMKLGNTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(prop-2-en-1-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide
• IUPAC传统名: N,N-bis(prop-2-en-1-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide
• 别名: N,N-diallyl-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46660623
• LogD (pH = 7.4): 0.9879622
• Log P: 1.1785488
• 摩尔折射率: 90.6082 cm^3
• 极化性: 34.68823 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.17
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8