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

• ChemBase编号: 677093
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C(=O)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C14H23N5O2/c1-10-16-11(2)19(17-10)8-6-15-14(21)13-5-4-7-18(9-13)12(3)20/h13H,4-9H2,1-3H3,(H,15,21)
• InChIKey: LHEXDKSBUBGGHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.363642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64621335
• LogD (pH = 7.4): -0.645293
• Log P: -0.64528126
• 摩尔折射率: 90.4377 cm^3
• 极化性: 29.939121 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.56
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4