N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 746041
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)CCCN1CCCCC1)C
• Canonical SMILES: O=C(NC(c1nncn1C1CCCC1)C)CCCN1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-15(18-21-19-14-23(18)16-8-3-4-9-16)20-17(24)10-7-13-22-11-5-2-6-12-22/h14-16H,2-13H2,1H3,(H,20,24)
• InChIKey: KIAUANXDVPBUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.380782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0588872
• LogD (pH = 7.4): -0.7750027
• Log P: 1.3267864
• 摩尔折射率: 97.3024 cm^3
• 极化性: 36.924747 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7