3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 540872
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2S/c1-25-18-19-12-16(13-20-18)14-21-6-4-15(5-7-21)2-3-17(23)22-8-10-24-11-9-22/h12-13,15H,2-11,14H2,1H3
• InChIKey: NNCLMMWUKPDKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75966823
• LogD (pH = 7.4): 0.94703895
• Log P: 1.4263252
• 摩尔折射率: 102.218 cm^3
• 极化性: 39.370403 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.52
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5