N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 362751
• 分子式: C23H34N4O2S
• 平均质量: 430.60666
• 单一同位素质量: 430.24024735
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C23H34N4O2S/c28-30(29,18-19-8-3-1-4-9-19)25-14-20-10-7-13-27(16-20)17-22-15-24-26-23(22)21-11-5-2-6-12-21/h1,3-4,8-9,15,20-21,25H,2,5-7,10-14,16-18H2,(H,24,26)
• InChIKey: CYMWACIKCKHKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.6152935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1215872
• LogD (pH = 7.4): 2.8443265
• Log P: 3.367582
• 摩尔折射率: 121.964 cm^3
• 极化性: 47.80269 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 3.68
• LOG S: -4.8
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7