N-(2-methoxyethyl)-1-methyl-N-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}piperidin-4-amine

• ChemBase编号: 731372
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(Sc2ncccn2)oc(cc1)CN(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C1CCN(CC1)C)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C18H26N4O2S/c1-21-10-6-15(7-11-21)22(12-13-23-2)14-16-4-5-17(24-16)25-18-19-8-3-9-20-18/h3-5,8-9,15H,6-7,10-14H2,1-2H3
• InChIKey: GRGQNRUGKOCEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-N-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}piperidin-4-amine
• 别名: N-(2-methoxyethyl)-1-methyl-N-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4383428
• LogD (pH = 7.4): 0.14389308
• Log P: 1.988036
• 摩尔折射率: 102.0339 cm^3
• 极化性: 39.504066 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.26
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8