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

• ChemBase编号: 701651
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)c3cnccc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cccnc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H21N5O2S/c1-14-24-25-20(29-14)16-4-2-6-18(12-16)23-19(27)15-7-10-26(11-8-15)21(28)17-5-3-9-22-13-17/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,23,27)
• InChIKey: JPKKCBLJHQLELJ-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-(pyridine-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-pyridinylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4789069
• LogD (pH = 7.4): 1.4837965
• Log P: 1.4838594
• 摩尔折射率: 124.3056 cm^3
• 极化性: 42.342823 Å^3
• 极化表面积: 88.08 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: 0.49
• LOG S: -5.63
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4