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

• ChemBase编号: 633868
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: n1(c(nnc1)CCNC(=O)C1CN(CC(=O)N)CCC1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C14H24N6O2/c1-2-20-10-17-18-13(20)5-6-16-14(22)11-4-3-7-19(8-11)9-12(15)21/h10-11H,2-9H2,1H3,(H2,15,21)(H,16,22)
• InChIKey: VRFDRHPGBRFVFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.380695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0537934
• LogD (pH = 7.4): -2.3756826
• Log P: -1.9568236
• 摩尔折射率: 84.297 cm^3
• 极化性: 31.551567 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: -1.94
• LOG S: -1.1
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7