1-[(5-cyclopentylthiophen-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 404010
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(nnc[nH]1)C1CN(Cc2sc(cc2)C2CCCC2)CCC1
• Canonical SMILES: C1CCC(C1)c1ccc(s1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C17H24N4S/c1-2-5-13(4-1)16-8-7-15(22-16)11-21-9-3-6-14(10-21)17-18-12-19-20-17/h7-8,12-14H,1-6,9-11H2,(H,18,19,20)
• InChIKey: KCABXSLLNMJOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentylthiophen-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(5-cyclopentylthiophen-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(5-cyclopentyl-2-thienyl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 8.496881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10311102
• LogD (pH = 7.4): 1.4665843
• Log P: 2.5598183
• 摩尔折射率: 92.1962 cm^3
• 极化性: 34.67347 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.03
• LOG S: -3.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4