1-phenyl-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 792102
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: S(=O)(=O)(NCC1CN(Cc2n[nH]c(c2)C(C)C)CCC1)Cc1ccccc1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H30N4O2S/c1-16(2)20-11-19(22-23-20)14-24-10-6-9-18(13-24)12-21-27(25,26)15-17-7-4-3-5-8-17/h3-5,7-8,11,16,18,21H,6,9-10,12-15H2,1-2H3,(H,22,23)
• InChIKey: GEOPVVVJQALHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.613664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0624696
• LogD (pH = 7.4): 2.211173
• Log P: 2.291238
• 摩尔折射率: 109.7934 cm^3
• 极化性: 43.009026 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: 2.54
• LOG S: -4.2
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6