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

• ChemBase编号: 648188
• 分子式: C23H28N6OS
• 平均质量: 436.57302
• 单一同位素质量: 436.20453055
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3nc(c(nc3C)C)C)CC2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C23H28N6OS/c1-14-15(2)25-21(16(3)24-14)13-29-10-8-18(9-11-29)22(30)26-20-7-5-6-19(12-20)23-28-27-17(4)31-23/h5-7,12,18H,8-11,13H2,1-4H3,(H,26,30)
• InChIKey: HUJWXTMWJWXFFT-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-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4245884
• LogD (pH = 7.4): 1.1260766
• Log P: 1.3851737
• 摩尔折射率: 135.0719 cm^3
• 极化性: 47.25834 Å^3
• 极化表面积: 83.9 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: 1.9
• LOG S: -5.79
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5