N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-phenylpiperidine-1-carboxamide

• ChemBase编号: 836676
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: n1c(NC(=O)N2CC(c3ccccc3)CCC2)snc1C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)Nc1snc(n1)C
• InChI: InChI=1S/C15H18N4OS/c1-11-16-14(21-18-11)17-15(20)19-9-5-8-13(10-19)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,16,17,18,20)
• InChIKey: PZDOAEVEUPZVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-phenylpiperidine-1-carboxamide
• IUPAC传统名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-phenylpiperidine-1-carboxamide
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2444665
• LogD (pH = 7.4): 3.243867
• Log P: 3.2444804
• 摩尔折射率: 85.2191 cm^3
• 极化性: 31.284647 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.66
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2