4-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 510767
• 分子式: C20H25FN4O2S
• 平均质量: 404.5015032
• 单一同位素质量: 404.16822528
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H25FN4O2S/c21-15-2-1-3-18(12-15)27-14-16-13-19(23-22-16)20(26)25-6-4-17(5-7-25)24-8-10-28-11-9-24/h1-3,12-13,17H,4-11,14H2,(H,22,23)
• InChIKey: PSZHOKXXFSHJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}thiomorpholine
• 别名: 4-[1-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-piperidinyl]thiomorpholine

理论计算性质

JChem

• Acid pKa: 10.095478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91108704
• LogD (pH = 7.4): 0.836178
• Log P: 1.8233371
• 摩尔折射率: 110.2261 cm^3
• 极化性: 41.485233 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.38
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5