N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 558792
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: S(=O)(=O)(c1c[nH]nc1)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(S(=O)(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C19H28N4O3S/c1-22(27(24,25)18-12-20-21-13-18)14-16-6-5-10-23(15-16)11-9-17-7-3-4-8-19(17)26-2/h3-4,7-8,12-13,16H,5-6,9-11,14-15H2,1-2H3,(H,20,21)
• InChIKey: DDPMKYWPEBGVND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.916422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0222887
• LogD (pH = 7.4): 0.74671143
• Log P: 1.5819504
• 摩尔折射率: 107.6978 cm^3
• 极化性: 41.839947 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.29
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7