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

• ChemBase编号: 685802
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1c(n[nH]c1CNC(=O)C1CN(CC(=O)N)CCC1)c1ccncc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H21N7O2/c17-13(24)10-23-7-1-2-12(9-23)16(25)19-8-14-20-15(22-21-14)11-3-5-18-6-4-11/h3-6,12H,1-2,7-10H2,(H2,17,24)(H,19,25)(H,20,21,22)
• InChIKey: VMZVMPPDAAAWDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9805355
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8302178
• LogD (pH = 7.4): -1.3079374
• Log P: -1.3130686
• 摩尔折射率: 102.897 cm^3
• 极化性: 35.451527 Å^3
• 极化表面积: 129.89 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: 6
• 质子供体: 3
• Log P: -1.18
• LOG S: -2.01
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 6