4-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 425453
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: c1(nc(ncc1CCC)C)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C17H28N4S/c1-3-4-15-13-18-14(2)19-17(15)21-7-5-16(6-8-21)20-9-11-22-12-10-20/h13,16H,3-12H2,1-2H3
• InChIKey: VMCOEGYRGRGCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]thiomorpholine
• 别名: 4-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]thiomorpholine

理论计算性质

JChem

• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5337813
• LogD (pH = 7.4): 1.791709
• Log P: 3.0695038
• 摩尔折射率: 97.1432 cm^3
• 极化性: 36.59318 Å^3

Provided by Chembridge

• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.88