N-({1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 848422
• 分子式: C15H21ClN4O2S2
• 平均质量: 388.93584
• 单一同位素质量: 388.07944561
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(CCn2ncc(c2)Cl)CCC1
• Canonical SMILES: Clc1cnn(c1)CCN1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H21ClN4O2S2/c16-14-10-17-20(12-14)7-6-19-5-1-3-13(11-19)9-18-24(21,22)15-4-2-8-23-15/h2,4,8,10,12-13,18H,1,3,5-7,9,11H2
• InChIKey: WJLGCWPGRZQPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.811606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33022988
• LogD (pH = 7.4): 1.8510554
• Log P: 1.9800197
• 摩尔折射率: 107.3458 cm^3
• 极化性: 38.127552 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6