N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase编号: 755149
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: n1c(n[nH]c1)SCC(=O)NCC1CN(C2CCCC2)CCC1
• Canonical SMILES: O=C(CSc1n[nH]cn1)NCC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C15H25N5OS/c21-14(10-22-15-17-11-18-19-15)16-8-12-4-3-7-20(9-12)13-5-1-2-6-13/h11-13H,1-10H2,(H,16,21)(H,17,18,19)
• InChIKey: VUIVWCUPODLMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(1H-1,2,4-triazol-3-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.006767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0855024
• LogD (pH = 7.4): -1.1089869
• Log P: 0.1486045
• 摩尔折射率: 91.159 cm^3
• 极化性: 34.5655 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.5
• LOG S: -2.84
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6