1-{3-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]propyl}piperidine-3-carboxamide

• ChemBase编号: 664757
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nnn(c1)CCCN1CC(C(=O)N)CCC1)c1c(ccs1)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCn1nnc(c1)c1sccc1C
• InChI: InChI=1S/C16H23N5OS/c1-12-5-9-23-15(12)14-11-21(19-18-14)8-3-7-20-6-2-4-13(10-20)16(17)22/h5,9,11,13H,2-4,6-8,10H2,1H3,(H2,17,22)
• InChIKey: GRZZPWNPPDTXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]propyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]propyl}piperidine-3-carboxamide
• 别名: 1-{3-[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]propyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.272272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5688128
• LogD (pH = 7.4): -0.38385758
• Log P: 1.8445549
• 摩尔折射率: 102.9483 cm^3
• 极化性: 36.138687 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 1.37
• LOG S: -2.8
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6