4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 663141
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C17H24N4OS/c1-2-17(16-3-6-18-19-16)22-15(1)13-20-7-4-14(5-8-20)21-9-11-23-12-10-21/h1-3,6,14H,4-5,7-13H2,(H,18,19)
• InChIKey: QRTVFLZBPPKJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)thiomorpholine

理论计算性质

JChem

• Acid pKa: 13.207334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.872697
• LogD (pH = 7.4): -0.33873576
• Log P: 1.6201149
• 摩尔折射率: 96.1319 cm^3
• 极化性: 38.043266 Å^3
• 极化表面积: 48.3 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: 1
• Log P: 2.12
• LOG S: -2.43
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4