1-[3-(piperidine-1-carbonyl)phenyl]-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 627535
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H22N6O2S/c24-16(23-8-2-1-3-9-23)13-5-4-6-14(11-13)20-17(25)18-7-10-26-15-12-19-22-21-15/h4-6,11-12H,1-3,7-10H2,(H2,18,20,25)(H,19,21,22)
• InChIKey: SIAIXVMBPMXFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(piperidine-1-carbonyl)phenyl]-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-[3-(piperidine-1-carbonyl)phenyl]-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• 别名: N-[3-(piperidin-1-ylcarbonyl)phenyl]-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.563874
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4286531
• LogD (pH = 7.4): 1.21274
• Log P: 1.432297
• 摩尔折射率: 103.857 cm^3
• 极化性: 38.125977 Å^3
• 极化表面积: 103.01 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: 3
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6