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

• ChemBase编号: 445555
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(cnn1)C)C1CCN(CC(=O)Nc2ccc(cc2)C(CC)C)CC1
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)CN1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C20H29N5O/c1-4-15(2)16-5-7-18(8-6-16)22-19(26)13-25-11-9-17(10-12-25)20-23-21-14-24(20)3/h5-8,14-15,17H,4,9-13H2,1-3H3,(H,22,26)
• InChIKey: NKZWQPHPUPMTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(butan-2-yl)phenyl]-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-[4-(sec-butyl)phenyl]acetamide
• 别名: N-(4-sec-butylphenyl)-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.742454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7969463
• LogD (pH = 7.4): 2.1771102
• Log P: 2.3295538
• 摩尔折射率: 107.4464 cm^3
• 极化性: 39.711803 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: 2.27
• LOG S: -3.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6