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

• ChemBase编号: 719162
• 分子式: C22H24N4O2S2
• 平均质量: 440.58156
• 单一同位素质量: 440.13406803
• SMILES: N1(C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1)C(=O)CCc1sccc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCc1cccs1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H24N4O2S2/c1-15-24-25-22(30-15)16-6-4-7-17(14-16)23-21(28)19-9-2-3-12-26(19)20(27)11-10-18-8-5-13-29-18/h4-8,13-14,19H,2-3,9-12H2,1H3,(H,23,28)
• InChIKey: KMNTZNTUXRGKNX-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-[3-(thiophen-2-yl)propanoyl]piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[3-(thiophen-2-yl)propanoyl]piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[3-(2-thienyl)propanoyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.080674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5063357
• LogD (pH = 7.4): 3.5063415
• Log P: 3.5063424
• 摩尔折射率: 131.7488 cm^3
• 极化性: 45.79421 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 3.15
• LOG S: -6.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6