4-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 680193
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H26N4OS/c1-2-3-16-15(12-18-13-19-16)17(22)21-6-4-14(5-7-21)20-8-10-23-11-9-20/h12-14H,2-11H2,1H3
• InChIKey: OGVHZDKPSVKVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-{1-[(4-propylpyrimidin-5-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8896968
• LogD (pH = 7.4): -0.14434752
• Log P: 1.0121675
• 摩尔折射率: 96.2247 cm^3
• 极化性: 36.529152 Å^3
• 极化表面积: 49.33 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: 0.88
• LOG S: -2.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4