1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(propylsulfanyl)ethan-1-one

• ChemBase编号: 794083
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(cc(C2CN(C(=O)CSCCC)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: CCCSCC(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2S/c1-2-10-25-13-18(23)22-5-3-4-15(12-22)16-11-17(20-14-19-16)21-6-8-24-9-7-21/h11,14-15H,2-10,12-13H2,1H3
• InChIKey: GCJUBORDVZMWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(propylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(propylsulfanyl)ethanone
• 别名: 4-(6-{1-[(propylthio)acetyl]-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): 1.8750867
• LogD (pH = 7.4): 1.9230138
• Log P: 1.9236612
• 摩尔折射率: 102.7759 cm^3
• 极化性: 38.974766 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.04
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6