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

• ChemBase编号: 823590
• 分子式: C21H22N4O2S2
• 平均质量: 426.55498
• 单一同位素质量: 426.11841796
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)Cc3cscc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1cscc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H22N4O2S2/c1-14-23-24-21(29-14)17-3-2-4-18(12-17)22-20(27)16-5-8-25(9-6-16)19(26)11-15-7-10-28-13-15/h2-4,7,10,12-13,16H,5-6,8-9,11H2,1H3,(H,22,27)
• InChIKey: MWIOBAPVPUFFLQ-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-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-thienylacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4621327
• LogD (pH = 7.4): 2.462139
• Log P: 2.4621391
• 摩尔折射率: 127.6197 cm^3
• 极化性: 43.955837 Å^3
• 极化表面积: 75.19 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: 3.16
• LOG S: -6.05
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5