4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 406247
• 分子式: C17H30N4S
• 平均质量: 322.5119
• 单一同位素质量: 322.21911798
• SMILES: c1([nH]nc(c1)CN1CCC(N2CCSCC2)CC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC(CC1)N1CCSCC1)(C)C
• InChI: InChI=1S/C17H30N4S/c1-17(2,3)16-12-14(18-19-16)13-20-6-4-15(5-7-20)21-8-10-22-11-9-21/h12,15H,4-11,13H2,1-3H3,(H,18,19)
• InChIKey: SIGXSMGECCAAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• Acid pKa: 13.915071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.417505
• LogD (pH = 7.4): 0.35029668
• Log P: 2.1533208
• 摩尔折射率: 97.1205 cm^3
• 极化性: 37.500557 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.65
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4