1-(3-methylpiperidin-1-yl)-3-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}propan-1-one

• ChemBase编号: 627626
• 分子式: C13H23N5OS
• 平均质量: 297.41962
• 单一同位素质量: 297.16233138
• SMILES: n1[nH]c(cn1)SCCNCCC(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCCSc1cnn[nH]1
• InChI: InChI=1S/C13H23N5OS/c1-11-3-2-7-18(10-11)13(19)4-5-14-6-8-20-12-9-15-17-16-12/h9,11,14H,2-8,10H2,1H3,(H,15,16,17)
• InChIKey: UOQRBCBZNVJGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-{[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amino}propan-1-one
• 别名: 3-(3-methylpiperidin-1-yl)-3-oxo-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 7.3687043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3675847
• LogD (pH = 7.4): -1.0569589
• Log P: -0.8754493
• 摩尔折射率: 82.0554 cm^3
• 极化性: 31.59597 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.38
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7