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

• ChemBase编号: 399804
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C16H22N4OS/c1-19-10-14(9-18-19)12-20-6-2-4-13(11-20)8-17-16(21)15-5-3-7-22-15/h3,5,7,9-10,13H,2,4,6,8,11-12H2,1H3,(H,17,21)
• InChIKey: CKNYAHYCGCYREX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9187622
• LogD (pH = 7.4): 0.85328984
• Log P: 1.6417403
• 摩尔折射率: 100.6093 cm^3
• 极化性: 33.689877 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5