N-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 622499
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCn1cccn1
• InChI: InChI=1S/C16H22N4O3S2/c21-15(6-10-20-9-3-7-17-20)19-8-1-4-14(13-19)12-18-25(22,23)16-5-2-11-24-16/h2-3,5,7,9,11,14,18H,1,4,6,8,10,12-13H2
• InChIKey: SOEQILVWFWLLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[3-(pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84436774
• LogD (pH = 7.4): 0.8296575
• Log P: 0.84469616
• 摩尔折射率: 106.9215 cm^3
• 极化性: 37.8315 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.39
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6