1-cyclohexyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 443254
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n(cnn1)CCC)C(NC(=O)C1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)C1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-3-11-24-14-20-22-18(24)15(2)21-19(25)16-9-12-23(13-10-16)17-7-5-4-6-8-17/h14-17H,3-13H2,1-2H3,(H,21,25)
• InChIKey: NOSWCMOOBJWESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.344798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5988717
• LogD (pH = 7.4): -0.77240306
• Log P: 1.8697727
• 摩尔折射率: 101.8769 cm^3
• 极化性: 38.76507 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: 2.33
• LOG S: -3.72
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6