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

• ChemBase编号: 506668
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(CC2)C2CCOCC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H26N4O2S/c1-14-22-23-20(27-14)16-3-2-4-17(13-16)21-19(25)15-5-9-24(10-6-15)18-7-11-26-12-8-18/h2-4,13,15,18H,5-12H2,1H3,(H,21,25)
• InChIKey: WXMALLNQYZMBNZ-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-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8383809
• LogD (pH = 7.4): -0.6820726
• Log P: 1.5816492
• 摩尔折射率: 119.9963 cm^3
• 极化性: 41.49762 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -4.35
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4