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

• ChemBase编号: 708740
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1cc([nH]n1)COc1ccccc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H26N4O2S/c25-20(24-8-6-17(7-9-24)23-10-12-27-13-11-23)19-14-16(21-22-19)15-26-18-4-2-1-3-5-18/h1-5,14,17H,6-13,15H2,(H,21,22)
• InChIKey: RHBHCFKYSKXDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}thiomorpholine
• 别名: 4-(1-{[5-(phenoxymethyl)-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): -1.053789
• LogD (pH = 7.4): 0.693476
• Log P: 1.6806352
• 摩尔折射率: 110.0097 cm^3
• 极化性: 41.7958 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: 1.71
• LOG S: -4.0
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5