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

• ChemBase编号: 563161
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2sccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C1CCCC1)Nc1cccs1
• InChI: InChI=1S/C18H25N5OS/c24-18(19-17-6-3-11-25-17)22-9-7-14(8-10-22)12-23-13-16(20-21-23)15-4-1-2-5-15/h3,6,11,13-15H,1-2,4-5,7-10,12H2,(H,19,24)
• InChIKey: CIVUOWYXQXEXOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.713146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3889654
• LogD (pH = 7.4): 3.3887713
• Log P: 3.3889718
• 摩尔折射率: 110.4489 cm^3
• 极化性: 37.361885 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: 2.54
• LOG S: -3.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4