4-({1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 533724
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C18H24N4O2S/c23-18(15-12-19-20-17(15)16-2-1-11-25-16)22-5-3-14(4-6-22)13-21-7-9-24-10-8-21/h1-2,11-12,14H,3-10,13H2,(H,19,20)
• InChIKey: HLQMFLPXTHVMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-[(1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.129481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68541634
• LogD (pH = 7.4): 1.0506546
• Log P: 1.3817141
• 摩尔折射率: 99.6149 cm^3
• 极化性: 38.774952 Å^3
• 极化表面积: 61.46 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: 0.61
• LOG S: -2.35
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4