N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 786904
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1)CNC(=O)CC1CCN(CC1)C(C)C)C1CCCCC1
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H33N5O/c1-15(2)23-10-8-16(9-11-23)12-19(25)20-13-18-22-21-14-24(18)17-6-4-3-5-7-17/h14-17H,3-13H2,1-2H3,(H,20,25)
• InChIKey: YSBZJKOMVOAJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.803865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9511468
• LogD (pH = 7.4): -0.5409152
• Log P: 1.3836625
• 摩尔折射率: 101.8529 cm^3
• 极化性: 38.765064 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.12
• LOG S: -2.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6