1-ethyl-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 726572
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(n[nH]c1CCNC(=O)C1CN(CCC1)CC)c1ccncc1
• Canonical SMILES: CCN1CCCC(C1)C(=O)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H24N6O/c1-2-23-11-3-4-14(12-23)17(24)19-10-7-15-20-16(22-21-15)13-5-8-18-9-6-13/h5-6,8-9,14H,2-4,7,10-12H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: FNWOKHNBPAGYEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.440339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.414823
• LogD (pH = 7.4): -1.0043815
• Log P: -0.103286274
• 摩尔折射率: 104.4382 cm^3
• 极化性: 36.053734 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.58
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5