4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(5-ethylthiophene-3-carbonyl)piperidine

• ChemBase编号: 461725
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C3CC3)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C17H22N4OS/c1-2-15-9-13(11-23-15)17(22)20-7-5-14(6-8-20)21-10-16(18-19-21)12-3-4-12/h9-12,14H,2-8H2,1H3
• InChIKey: KOABRMSLQFOMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(5-ethylthiophene-3-carbonyl)piperidine
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-(5-ethylthiophene-3-carbonyl)piperidine
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(5-ethyl-3-thienyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9101388
• LogD (pH = 7.4): 2.9101427
• Log P: 2.9101427
• 摩尔折射率: 102.388 cm^3
• 极化性: 34.179733 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4