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

• ChemBase编号: 720714
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3cc(C(=O)C)ccc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1)C(=O)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C24H26N4O2S/c1-16(29)20-6-3-5-18(13-20)15-28-11-9-19(10-12-28)23(30)25-22-8-4-7-21(14-22)24-27-26-17(2)31-24/h3-8,13-14,19H,9-12,15H2,1-2H3,(H,25,30)
• InChIKey: GLEHKPYFWBBNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-acetylphenyl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-acetylphenyl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-acetylbenzyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.730807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74794656
• LogD (pH = 7.4): 2.4451303
• Log P: 2.9025836
• 摩尔折射率: 136.5362 cm^3
• 极化性: 47.486572 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.44
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6