N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 753710
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3cn(nc3)C)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H24N6OS/c1-14-23-24-20(28-14)17-4-3-5-18(10-17)22-19(27)16-6-8-26(9-7-16)13-15-11-21-25(2)12-15/h3-5,10-12,16H,6-9,13H2,1-2H3,(H,22,27)
• InChIKey: NXZHURDHQNQNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8024474
• LogD (pH = 7.4): 0.97032785
• Log P: 1.7727963
• 摩尔折射率: 135.0368 cm^3
• 极化性: 42.327847 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.88
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5