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

• ChemBase编号: 346342
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(C(N(C(=O)c2sccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O2S/c1-26-13-12-20(25-26)23(29)28-14-10-19(11-15-28)21(17-18-7-4-3-5-8-18)27(2)24(30)22-9-6-16-31-22/h3-9,12-13,16,19,21H,10-11,14-15,17H2,1-2H3
• InChIKey: WDSBQLUTXWMFEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6392057
• LogD (pH = 7.4): 3.6392071
• Log P: 3.6392071
• 摩尔折射率: 134.5997 cm^3
• 极化性: 46.44267 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.98
• LOG S: -5.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6