3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(thiophen-3-yl)piperidine-1-carboxamide

• ChemBase编号: 763327
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1nc(cn1CC1CN(C(=O)Nc2ccsc2)CCC1)C1CCCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C1CCCC1)Nc1cscc1
• InChI: InChI=1S/C18H25N5OS/c24-18(19-16-7-9-25-13-16)22-8-3-4-14(10-22)11-23-12-17(20-21-23)15-5-1-2-6-15/h7,9,12-15H,1-6,8,10-11H2,(H,19,24)
• InChIKey: MJTRWLGAARBWFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.341721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2645285
• LogD (pH = 7.4): 3.2645278
• Log P: 3.2645326
• 摩尔折射率: 111.1902 cm^3
• 极化性: 37.430687 Å^3
• 极化表面积: 63.05 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: -4.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4