(3E)-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}pent-3-en-1-one

• ChemBase编号: 846547
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(cc(C2CN(C(=O)C/C=C/C)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: C/C=C/CC(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c1-2-3-6-18(23)22-7-4-5-15(13-22)16-12-17(20-14-19-16)21-8-10-24-11-9-21/h2-3,12,14-15H,4-11,13H2,1H3/b3-2+
• InChIKey: QVZBBRNYWVNZOI-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}pent-3-en-1-one
• IUPAC传统名: (3E)-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}pent-3-en-1-one
• 别名: 4-(6-{1-[(3E)-3-pentenoyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.713711
• LogD (pH = 7.4): 1.7616383
• Log P: 1.7622857
• 摩尔折射率: 95.9194 cm^3
• 极化性: 35.662792 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.49
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4