N-({1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 693934
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C22H26N4OS/c1-25-15-19(21(24-25)18-8-3-2-4-9-18)16-26-11-5-7-17(14-26)13-23-22(27)20-10-6-12-28-20/h2-4,6,8-10,12,15,17H,5,7,11,13-14,16H2,1H3,(H,23,27)
• InChIKey: KNUPLUPXJCDMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5991684
• LogD (pH = 7.4): 2.280833
• Log P: 3.6748161
• 摩尔折射率: 125.3735 cm^3
• 极化性: 44.629986 Å^3
• 极化表面积: 50.16 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: 3.08
• LOG S: -5.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6