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

• ChemBase编号: 773908
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: C1(C(=O)NCCCn2ncnc2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCCn1cncn1
• InChI: InChI=1S/C14H25N5O/c1-3-18-8-4-6-14(2,10-18)13(20)16-7-5-9-19-12-15-11-17-19/h11-12H,3-10H2,1-2H3,(H,16,20)
• InChIKey: KHDXJEXFBOFXAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0790539
• LogD (pH = 7.4): -1.9733179
• Log P: 0.35176432
• 摩尔折射率: 91.2164 cm^3
• 极化性: 30.366156 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: 1.4
• LOG S: -2.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6