1-(carbamoylmethyl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 836101
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: c1(ncnn1CCC)C(NC(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C15H26N6O2/c1-3-6-21-14(17-10-18-21)11(2)19-15(23)12-4-7-20(8-5-12)9-13(16)22/h10-12H,3-9H2,1-2H3,(H2,16,22)(H,19,23)
• InChIKey: STXLIBSSQRAHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.021927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4978158
• LogD (pH = 7.4): -0.9333573
• Log P: -0.6618712
• 摩尔折射率: 98.7793 cm^3
• 极化性: 33.37378 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.97
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7